ID: ALA5204870

Max Phase: Preclinical

Molecular Formula: C23H27N7O2

Molecular Weight: 433.52

Representations

Canonical SMILES:  COCCN1CC[C@H](n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)C1

Standard InChI:  InChI=1S/C23H27N7O2/c1-15-11-19-16(5-4-7-24-19)12-18(15)26-22-25-13-20-21(27-22)30(23(31)28(20)2)17-6-8-29(14-17)9-10-32-3/h4-5,7,11-13,17H,6,8-10,14H2,1-3H3,(H,25,26,27)/t17-/m0/s1

Standard InChI Key:  PYGQNXHUOOXVEM-KRWDZBQOSA-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: 433.52

Molecular Weight (Monoisotopic): 433.2226

AlogP: 2.62

#Rotatable Bonds: 6

Polar Surface Area: 90.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa: 7.36

CX LogP: 2.62

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.47

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