Streptcytosine D

Details

• Internal ID: ac661c67-ea71-4768-993c-68cf0df83bb9
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: N-[1-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbut-2-enamide
• SMILES (Canonical): CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C=C(C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C=C(C)C)O
• InChI: InChI=1S/C15H21N3O4/c1-9(2)8-13(20)16-12-6-7-18(15(21)17-12)14-5-4-11(19)10(3)22-14/h6-8,10-11,14,19H,4-5H2,1-3H3,(H,16,17,20,21)/t10-,11+,14-/m1/s1
• InChI Key: IHFHNBHVDHHAQP-UHIISALHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁N₃O₄
• Molecular Weight: 307.34 g/mol
• Exact Mass: 307.15320616 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL5176211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.7427	74.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4753	47.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9335	93.35%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8854	88.54%
OCT2 inhibitior	-	0.7888	78.88%
BSEP inhibitior	-	0.9619	96.19%
P-glycoprotein inhibitior	-	0.8638	86.38%
P-glycoprotein substrate	-	0.6995	69.95%
CYP3A4 substrate	+	0.5533	55.33%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.7237	72.37%
CYP2C9 inhibition	-	0.5456	54.56%
CYP2C19 inhibition	-	0.6177	61.77%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.7933	79.33%
CYP2C8 inhibition	-	0.8608	86.08%
CYP inhibitory promiscuity	-	0.8458	84.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5686	56.86%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.5955	59.55%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6541	65.41%
skin sensitisation	-	0.8681	86.81%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6775	67.75%
Acute Oral Toxicity (c)	III	0.6793	67.93%
Estrogen receptor binding	+	0.8277	82.77%
Androgen receptor binding	+	0.8115	81.15%
Thyroid receptor binding	+	0.6569	65.69%
Glucocorticoid receptor binding	+	0.7705	77.05%
Aromatase binding	+	0.8068	80.68%
PPAR gamma	+	0.5920	59.20%
Honey bee toxicity	-	0.9575	95.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7980	79.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.70%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	90.72%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.60%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.77%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.05%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.17%	81.11%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.89%	96.39%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.83%	94.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.22%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586784
• LOTUS: LTS0033660
• wikiData: Q77514376