9-((3R,4R)-4-fluoropyrrolidin-3-yl)-7-methyl-2-(7-methylquinolin-6-ylamino)-7H-purin-8(9H)-one

ID: ALA5170489

Chembl Id: CHEMBL5170489

PubChem CID: 146273897

Max Phase: Preclinical

Molecular Formula: C20H20FN7O

Molecular Weight: 393.43

Names and Identifiers

Canonical SMILES:  Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C

Standard InChI:  InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1

Standard InChI Key:  VHGGSMHLKWIQAF-CZUORRHYSA-N

Alternative Forms

1. Parent:

   

   ALA5170489

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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

Calculated Properties

Molecular Weight: 393.43

Molecular Weight (Monoisotopic): 393.1713

AlogP: 2.21

#Rotatable Bonds: 3

Polar Surface Area: 89.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: 8.27

CX LogP: 2.48

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.08

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