ID: ALA5220243

Max Phase: Preclinical

Molecular Formula: C24H21ClN10O4

Molecular Weight: 548.95

Representations

Canonical SMILES:  N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1cc(C(=O)NO)no1

Standard InChI:  InChI=1S/C24H21ClN10O4/c25-13-2-1-3-14-17(13)22(37)34(9-11-6-15(33-39-11)21(36)32-38)20(29-14)16-7-24(4-5-24)10-35(16)19-12(8-26)18(27)30-23(28)31-19/h1-3,6,16,38H,4-5,7,9-10H2,(H,32,36)(H4,27,28,30,31)/t16-/m0/s1

Standard InChI Key:  BBIGAQCREXKXGK-INIZCTEOSA-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: 548.95

Molecular Weight (Monoisotopic): 548.1436

AlogP: 1.76

#Rotatable Bonds: 5

Polar Surface Area: 215.10

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.08

CX Basic pKa: 4.22

CX LogP: 1.67

CX LogD: 1.58

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.14

References

1. Li Z, Zhao C, He G, Wang Y, Wang Y, Ma X..  (2022)  Identification of PI3K/HDAC Dual-targeted inhibitors with subtype selectivity as potential therapeutic agents against solid Tumors: Building HDAC6 potency in a Quinazolinone-based PI3Kδ-selective template.,  73  [PMID:36182802] [10.1016/j.bmc.2022.117028]

Source

Source(1):

• Scientific Literature