ID: ALA4579264

Max Phase: Preclinical

Molecular Formula: C22H21NO6S2

Molecular Weight: 459.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1

Standard InChI:  InChI=1S/C22H21NO6S2/c1-26-15-7-5-14(6-8-15)16(24)12-23-21(25)19(31-22(23)30)11-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11H,12H2,1-4H3/b19-11+

Standard InChI Key:  YKMUGYZUZAYMSH-YBFXNURJSA-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: 459.55

Molecular Weight (Monoisotopic): 459.0810

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 74.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.94

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.09

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