ID: ALA5220776

Max Phase: Preclinical

Molecular Formula: C22H20ClN9O3S

Molecular Weight: 525.98

Representations

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

Standard InChI:  InChI=1S/C22H20ClN9O3S/c1-2-13(27-18-11(8-24)17(25)29-22(26)30-18)19-28-14-5-3-4-12(23)16(14)21(34)32(19)9-10-6-7-15(36-10)20(33)31-35/h3-7,13,35H,2,9H2,1H3,(H,31,33)(H5,25,26,27,29,30)/t13-/m0/s1

Standard InChI Key:  AMJNPVBINDZLOU-ZDUSSCGKSA-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: 525.98

Molecular Weight (Monoisotopic): 525.1098

AlogP: 2.67

#Rotatable Bonds: 7

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: 3.48

CX LogP: 2.60

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.53

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