SID24823831

ID: ALA1971695

Chembl Id: CHEMBL1971695

PubChem CID: 6621522

Max Phase: Preclinical

Molecular Formula: C17H18N6O2

Molecular Weight: 338.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)[nH]c2nc3cc(/N=C/N(C)C)c(C)cc3nc2c1=O

Standard InChI:  InChI=1S/C17H18N6O2/c1-5-6-23-16(24)14-15(21-17(23)25)20-13-8-11(18-9-22(3)4)10(2)7-12(13)19-14/h5,7-9H,1,6H2,2-4H3,(H,20,21,25)/b18-9+

Standard InChI Key:  XTHWNIFJCLSQMT-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA1971695

   N'-(3-allyl-7-methyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-8-yl)-N,N-dimethylimidoformamide

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: 338.37

Molecular Weight (Monoisotopic): 338.1491

AlogP: 1.35

#Rotatable Bonds: 4

Polar Surface Area: 96.24

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: 8.60

CX LogP: 2.78

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays