ID: ALA5220434

Max Phase: Preclinical

Molecular Formula: C24H22ClN9O4S

Molecular Weight: 568.02

Representations

Canonical SMILES:  Cn1c([C@@H]2C[C@@H](OCc3ccc(C(=O)NO)s3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C24H22ClN9O4S/c1-33-21(29-15-4-2-3-14(25)18(15)23(33)36)16-7-11(38-10-12-5-6-17(39-12)22(35)32-37)9-34(16)20-13(8-26)19(27)30-24(28)31-20/h2-6,11,16,37H,7,9-10H2,1H3,(H,32,35)(H4,27,28,30,31)/t11-,16+/m1/s1

Standard InChI Key:  GCMCCGKCRIEJCC-BZNIZROVSA-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: 568.02

Molecular Weight (Monoisotopic): 567.1204

AlogP: 2.13

#Rotatable Bonds: 6

Polar Surface Area: 198.30

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa: 4.20

CX LogP: 2.26

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.09

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