ID: ALA4450474

Max Phase: Preclinical

Molecular Formula: C22H22N2OS

Molecular Weight: 362.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1

Standard InChI:  InChI=1S/C22H22N2OS/c1-2-16-9-13-19(14-10-16)26-15-17-7-11-18(12-8-17)22(25)24-21-6-4-3-5-20(21)23/h3-14H,2,15,23H2,1H3,(H,24,25)

Standard InChI Key:  HYGFVHOHMCNSIF-UHFFFAOYSA-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: 362.50

Molecular Weight (Monoisotopic): 362.1453

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.26

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.37

References

1. Yun F, Cheng C, Ullah S, He J, Zahi MR, Yuan Q..  (2019)  Thioether-based 2-aminobenzamide derivatives: Novel HDAC inhibitors with potent in vitro and in vivo antitumor activity.,  176  [PMID:31103900] [10.1016/j.ejmech.2019.05.007]

Source

Source(1):

• Scientific Literature