4-(6-(2-amino-3-fluoropyridin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzo[d]imidazol-1-yl)-5,8-difluoroquinolin-2(1H)-one

ID: ALA4587320

Chembl Id: CHEMBL4587320

PubChem CID: 155566425

Max Phase: Preclinical

Molecular Formula: C24H15F3N8O

Molecular Weight: 488.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1cc(=O)[nH]c2c(F)ccc(F)c12

Standard InChI:  InChI=1S/C24H15F3N8O/c1-10-32-21-13(24-30-9-31-34-24)6-11(12-4-5-29-23(28)20(12)27)7-17(21)35(10)16-8-18(36)33-22-15(26)3-2-14(25)19(16)22/h2-9H,1H3,(H2,28,29)(H,33,36)(H,30,31,34)

Standard InChI Key:  GZUDLFCLCGPHPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587320

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.43

Molecular Weight (Monoisotopic): 488.1321

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 131.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.52

CX Basic pKa: 4.90

CX LogP: 2.01

CX LogD: 2.00

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.75

References

1. Chandrasekhar J, Dick R, Van Veldhuizen J, Koditek D, Lepist EI, McGrath ME, Patel L, Phillips G, Sedillo K, Somoza JR, Therrien J, Till NA, Treiberg J, Villaseñor AG, Zherebina Y, Perreault S..  (2018)  Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) β Inhibitor.,  61  (15): [PMID:30015489] [10.1021/acs.jmedchem.8b00797]

Source

Source(1):

• Scientific Literature