ID: ALA5221123

Max Phase: Preclinical

Molecular Formula: C21H18ClN9O3S

Molecular Weight: 511.96

Representations

Canonical SMILES:  C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1

Standard InChI:  InChI=1S/C21H18ClN9O3S/c1-9(26-17-11(7-23)16(24)28-21(25)29-17)18-27-13-4-2-3-12(22)15(13)20(33)31(18)8-10-5-6-14(35-10)19(32)30-34/h2-6,9,34H,8H2,1H3,(H,30,32)(H5,24,25,26,28,29)/t9-/m0/s1

Standard InChI Key:  MPGKGVSXJILIMG-VIFPVBQESA-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: 511.96

Molecular Weight (Monoisotopic): 511.0942

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 197.86

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.45

CX Basic pKa: 3.49

CX LogP: 2.08

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -1.62

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