2,4-diamino-6-((2S,5S)-2-(5-chloro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl)-5-methylpyrrolidin-1-yl)pyrimidine-5-carbonitrile

ID: ALA5179238

Chembl Id: CHEMBL5179238

PubChem CID: 164886637

Max Phase: Preclinical

Molecular Formula: C23H20ClN9O

Molecular Weight: 473.93

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N

Standard InChI:  InChI=1S/C23H20ClN9O/c1-12-7-8-17(32(12)20-14(10-25)19(26)30-23(27)31-20)21-29-16-6-2-5-15(24)18(16)22(34)33(21)13-4-3-9-28-11-13/h2-6,9,11-12,17H,7-8H2,1H3,(H4,26,27,30,31)/t12-,17-/m0/s1

Standard InChI Key:  WALAECWNQSIPAM-SJCJKPOMSA-N

Alternative Forms

1. Parent:

   

   ALA5179238

   ---

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: 473.93

Molecular Weight (Monoisotopic): 473.1479

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 152.63

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.61

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.20

References

1. Liu K, Zheng W, Chen Y, Tang M, Li D, Deng D, Yang T, Zhang C, Liu J, Yuan X, Shi M, Li X, Guo Y, Zhou Y, Zhao M, Chen L..  (2022)  Discovery, Optimization, and Evaluation of Potent and Selective PI3Kδ-γ Dual Inhibitors for the Treatment of B-cell Malignancies.,  65  (14.0): [PMID:35831917] [10.1021/acs.jmedchem.2c00568]

Source

Source(1):

• Scientific Literature