5-chloro-3-(3-fluorophenyl)-2-((2S,5S)-5-methyl-1-(9H-purin-6-yl)pyrrolidin-2-yl)quinazolin-4(3H)-one

ID: ALA5209029

Chembl Id: CHEMBL5209029

PubChem CID: 168297519

Max Phase: Preclinical

Molecular Formula: C24H19ClFN7O

Molecular Weight: 475.92

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12

Standard InChI:  InChI=1S/C24H19ClFN7O/c1-13-8-9-18(32(13)23-20-21(28-11-27-20)29-12-30-23)22-31-17-7-3-6-16(25)19(17)24(34)33(22)15-5-2-4-14(26)10-15/h2-7,10-13,18H,8-9H2,1H3,(H,27,28,29,30)/t13-,18-/m0/s1

Standard InChI Key:  VAZGOYCOZCCRPI-UGSOOPFHSA-N

Alternative Forms

1. Parent:

   

   ALA5209029

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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: 475.92

Molecular Weight (Monoisotopic): 475.1324

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 3.04

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.25

References

1. Liu K, Li D, Zheng W, Shi M, Chen Y, Tang M, Yang T, Zhao M, Deng D, Zhang C, Liu J, Yuan X, Yang Z, Chen L..  (2021)  Discovery, Optimization, and Evaluation of Quinazolinone Derivatives with Novel Linkers as Orally Efficacious Phosphoinositide-3-Kinase Delta Inhibitors for Treatment of Inflammatory Diseases.,  64  (13.0): [PMID:34138567] [10.1021/acs.jmedchem.1c00004]

Source

Source(1):

• Scientific Literature