SID26666655

ID: ALA3194107

Chembl Id: CHEMBL3194107

PubChem CID: 9553490

Max Phase: Preclinical

Molecular Formula: C16H16N6O4

Molecular Weight: 356.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccco2)n(C)c1=O

Standard InChI:  InChI=1S/C16H16N6O4/c1-20-14-13(15(24)21(2)16(20)25)22(10-17-14)9-12(23)19-18-7-3-5-11-6-4-8-26-11/h3-8,10H,9H2,1-2H3,(H,19,23)/b5-3+,18-7+

Standard InChI Key:  INCWORRWYQSHJM-KDOXUUJXSA-N

Alternative Forms

1. Parent:

   

   ALA3194107

   2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N'-[(1E,2E)-3-(furan-2-yl)prop-2-en-1-ylidene]acetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.34

Molecular Weight (Monoisotopic): 356.1233

AlogP: -0.16

#Rotatable Bonds: 5

Polar Surface Area: 116.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: 1.45

CX LogP: -0.38

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays