ID: ALA4446236

Max Phase: Preclinical

Molecular Formula: C21H20N2O2S

Molecular Weight: 364.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1

Standard InChI:  InChI=1S/C21H20N2O2S/c1-25-17-10-12-18(13-11-17)26-14-15-6-8-16(9-7-15)21(24)23-20-5-3-2-4-19(20)22/h2-13H,14,22H2,1H3,(H,23,24)

Standard InChI Key:  OHHKIRZGQVDOQY-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: 364.47

Molecular Weight (Monoisotopic): 364.1245

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.26

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.28

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