ID: ALA4552935

Max Phase: Preclinical

Molecular Formula: C21H19NO5S2

Molecular Weight: 429.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H19NO5S2/c1-25-16-9-13(10-17(26-2)19(16)27-3)11-18-20(24)22(21(28)29-18)12-15(23)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3/b18-11+

Standard InChI Key:  IBBHJVAXOWNKEK-WOJGMQOQSA-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: 429.52

Molecular Weight (Monoisotopic): 429.0705

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.13

References

1. Xu JF, Wang TT, Yuan Q, Duan YT, Xu YJ, Lv PC, Wang XM, Yang YS, Zhu HL..  (2019)  Discovery and development of novel rhodanine derivatives targeting enoyl-acyl carrier protein reductase.,  27  (8): [PMID:30846404] [10.1016/j.bmc.2019.02.043]

Source

Source(1):

• Scientific Literature