SID26670841

ID: ALA1336264

Chembl Id: CHEMBL1336264

Cas Number: 300732-62-1

PubChem CID: 5400997

Max Phase: Preclinical

Molecular Formula: C18H15N5O2

Molecular Weight: 333.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N

Standard InChI:  InChI=1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)

Standard InChI Key:  BOJTYVQFSDEEIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1336264

   8-amino-3-benzyl-7-methylbenzo[g]pteridine-2,4(1H,3H)-dione

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: 333.35

Molecular Weight (Monoisotopic): 333.1226

AlogP: 1.57

#Rotatable Bonds: 2

Polar Surface Area: 106.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.90

CX Basic pKa: 2.22

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays