ID: ALA5191577

Max Phase: Preclinical

Molecular Formula: C22H25N7O2

Molecular Weight: 419.49

Representations

Canonical SMILES:  Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(CCO)C1)c(=O)n2C

Standard InChI:  InChI=1S/C22H25N7O2/c1-14-10-18-15(4-3-6-23-18)11-17(14)25-21-24-12-19-20(26-21)29(22(31)27(19)2)16-5-7-28(13-16)8-9-30/h3-4,6,10-12,16,30H,5,7-9,13H2,1-2H3,(H,24,25,26)/t16-/m0/s1

Standard InChI Key:  JYWGQRICHVVQIJ-INIZCTEOSA-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: 419.49

Molecular Weight (Monoisotopic): 419.2070

AlogP: 1.97

#Rotatable Bonds: 5

Polar Surface Area: 101.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa: 7.25

CX LogP: 1.97

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.34

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