ID: ALA5196848

Max Phase: Preclinical

Molecular Formula: C21H24N8O

Molecular Weight: 404.48

Representations

Canonical SMILES:  Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C

Standard InChI:  InChI=1S/C21H24N8O/c1-13-10-16-17(23-7-6-22-16)11-15(13)25-20-24-12-18-19(26-20)29(21(30)28(18)3)14-4-8-27(2)9-5-14/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,24,25,26)

Standard InChI Key:  QHQYJOFNJZOTQM-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: 404.48

Molecular Weight (Monoisotopic): 404.2073

AlogP: 2.39

#Rotatable Bonds: 3

Polar Surface Area: 93.76

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa: 7.46

CX LogP: 1.89

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.23

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