ID: ALA5196968

Max Phase: Preclinical

Molecular Formula: C28H23ClF3N7O2

Molecular Weight: 581.99

Representations

Canonical SMILES:  N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(OC(F)(F)F)c2)C[C@@H]2CCCC[C@@H]21

Standard InChI:  InChI=1S/C28H23ClF3N7O2/c29-19-8-4-9-20-23(19)27(40)38(16-6-3-7-17(12-16)41-28(30,31)32)26(37-20)22-11-15-5-1-2-10-21(15)39(22)25-18(13-33)24(34)35-14-36-25/h3-4,6-9,12,14-15,21-22H,1-2,5,10-11H2,(H2,34,35,36)/t15-,21-,22-/m0/s1

Standard InChI Key:  UOQJNFSYOQUSOK-RXYZOABWSA-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: 581.99

Molecular Weight (Monoisotopic): 581.1554

AlogP: 5.69

#Rotatable Bonds: 4

Polar Surface Area: 122.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.49

CX LogP: 6.67

CX LogD: 6.67

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.05

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