ID: ALA4794290

Max Phase: Preclinical

Molecular Formula: C30H22N8O4S2

Molecular Weight: 622.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1

Standard InChI:  InChI=1S/C30H22N8O4S2/c39-26(32-16-18-6-8-22(9-7-18)27(40)37-42)21-12-10-19(11-13-21)23-17-44-30(33-23)38-28(41)25(34-35-29-31-14-15-43-29)24(36-38)20-4-2-1-3-5-20/h1-15,17,42H,16H2,(H,31,35)(H,32,39)(H,37,40)/b34-25-

Standard InChI Key:  QQRFMJJLLFBVLU-NQUVTRGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 622.69

Molecular Weight (Monoisotopic): 622.1205

AlogP: 4.53

#Rotatable Bonds: 9

Polar Surface Area: 161.27

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.15

CX Basic pKa: 2.78

CX LogP: 5.79

CX LogD: 4.62

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.57

References

1. Liang T,Zhou Y,Elhassan RM,Hou X,Yang X,Fang H.  (2020)  HDAC-Bax Multiple Ligands Enhance Bax-Dependent Apoptosis in HeLa Cells.,  63  (20.0): [PMID:33021789] [10.1021/acs.jmedchem.0c01454]

Source

Source(1):

• Scientific Literature