Daminozide

Details

• Internal ID: 6e741909-82f0-433d-b4fc-1af5f6ab091e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
• IUPAC Name: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
• InChI: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
• InChI Key: NOQGZXFMHARMLW-UHFFFAOYSA-N
• Popularity: 687 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₃
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.08479225 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -0.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 1596-84-5
• Aminozide
• ALAR
• Kylar
• Succinic acid 2,2-dimethylhydrazide
• N-(Dimethylamino)succinamic acid
• DMASA
• Dimas
• SADH
• B-Nine
• DYaK
• Butanedioic acid, mono(2,2-dimethylhydrazide)
• Alar 85
• Dimethylaminosuccinamic acid
• 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
• B 995
• Succinic N',N'-dimethylhydrazide
• 3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid
• Succinic acid, mono(2,2-dimethylhydrazide)
• Butanedioic acid mono(2,2-dimethylhydrazide)
• Aminozid
• Succinic 1,1-dimethyl hydrazide
• NCI-C03827
• Succinic acid N,N-dimethylhydrazide
• F6KF33M5UB
• SUCCINIC ACID, 2,2-DIMETHYLHYDRAZIDE
• N-Dimethylamino-succinamidsaeure
• DTXSID9020370
• Bernsteinsaeure-2,2-dimethylhydrazid
• 4-(2,2-dimethylhydrazino)-4-oxo-butanoic acid
• DTXCID70370
• B-995
• succinic acid, 2,2-dimethyl hydrazide
• RefChem:130843
• N-DIMETHYL AMINO-BETA-CARBAMYL PROPIONIC ACID
• 216-485-9
• MFCD00002787
• CHEBI:4312
• CHEMBL2164243
• Butanedioic acid, 1-(2,2-dimethylhydrazide)
• 4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid
• Caswell No. 808
• Daminozide [ISO]
• CCRIS 191
• CAS-1596-84-5
• Daminozide [ANSI:BSI:ISO]
• 3-[N-(dimethylamino)carbamoyl]propanoic acid
• HSDB 1769
• EINECS 216-485-9
• UNII-F6KF33M5UB
• EPA Pesticide Chemical Code 035101
• BRN 1863230
• N-Dimethylamino-succinamidsaeure [German]
• Dazide
• N-Dimethylamino-beta-carbamylpropionic acid
• AI3-50727
• Bernsteinsaeure-2,2-dimethylhydrazid [German]
• 2,2-Dimethylhydrazid kyseliny jantarove [Czech]
• Daminozide (Standard)
• 2,2-Dimethylhydrazid kyseliny jantarove
• DAMINOZIDE [MI]
• 1-(2,2-Dimethylhydrazide)butanedioic acid
• DAMINOZIDE [HSDB]
• SCHEMBL50347
• MLS006012018
• GTPL7025
• orb1303852
• GLXC-05942
• HMS3426I11
• MSK26007
• STR04971
• Succinic acid-2,2-dimethylhydrazide
• Tox21_202199
• Tox21_300919
• BDBM50395076
• CCG-55990
• HB1404
• HY-13643R
• s4800
• SBB057747
• Succinic Acid, N,N-dimethylhydrazide
• AKOS005208038
• CS-1288
• FD33787
• NCGC00091281-01
• NCGC00091281-02
• NCGC00091281-03
• NCGC00091281-04
• NCGC00091281-05
• NCGC00091281-07
• NCGC00254822-01
• NCGC00259748-01
• DA-72547
• HY-13643
• SMR000777919
• SY066325
• Succinic acid, mono-2,2-dimethylhydrazine
• 2,2-DIMETHYLHYDRAZINE SUCCINIC ACID
• Succinic acid mono-(2,2-dimethylhydrazide)
• D4015
• NS00009842
• ST50308567
• Daminozide, PESTANAL(R), analytical standard
• butanedioic acid, mono (2,2-dimethylhydrazide)
• H10499
• EN300-4290280
• 4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid #
• Q424372
• SR-01000644985-1
• Z1255457389

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6125	61.25%
Caco-2	+	0.6004	60.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8460	84.60%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9840	98.40%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9445	94.45%
CYP3A4 substrate	-	0.6420	64.20%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9351	93.51%
CYP2C9 inhibition	-	0.9107	91.07%
CYP2C19 inhibition	-	0.9400	94.00%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.9114	91.14%
CYP2C8 inhibition	-	0.9939	99.39%
CYP inhibitory promiscuity	-	0.9962	99.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.5210	52.10%
Eye corrosion	-	0.9533	95.33%
Eye irritation	+	0.7349	73.49%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7926	79.26%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5687	56.87%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5846	58.46%
Acute Oral Toxicity (c)	IV	0.6196	61.96%
Estrogen receptor binding	-	0.9597	95.97%
Androgen receptor binding	-	0.9326	93.26%
Thyroid receptor binding	-	0.8327	83.27%
Glucocorticoid receptor binding	-	0.8280	82.80%
Aromatase binding	-	0.7474	74.74%
PPAR gamma	-	0.7927	79.27%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.8856	88.56%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	550 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.39%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.22%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.55%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15331
• NPASS: NPC43264
• ChEMBL: CHEMBL2164243