ID: ALA5192430

Max Phase: Preclinical

Molecular Formula: C21H23N7O

Molecular Weight: 389.46

Representations

Canonical SMILES:  Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCNCC1)c(=O)n2C

Standard InChI:  InChI=1S/C21H23N7O/c1-13-10-17-14(4-3-7-23-17)11-16(13)25-20-24-12-18-19(26-20)28(21(29)27(18)2)15-5-8-22-9-6-15/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,24,25,26)

Standard InChI Key:  BUAYUJMPGUYFPI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 389.46

Molecular Weight (Monoisotopic): 389.1964

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 89.66

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa: 9.73

CX LogP: 2.34

CX LogD: 0.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.18

References

1. Goldberg FW, Ting AKT, Beattie D, Lamont GM, Fallan C, Finlay MRV, Williamson B, Schimpl M, Harmer AR, Adeyemi OB, Nordell P, Cronin AS, Vazquez-Chantada M, Barratt D, Ramos-Montoya A, Cadogan EB, Davies BR..  (2022)  Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8H-purin-8-one Inhibitors of DNA-PK.,  13  (8.0): [PMID:35978693] [10.1021/acsmedchemlett.2c00172]

Source

Source(1):

• Scientific Literature