ID: ALA5206926

Max Phase: Preclinical

Molecular Formula: C27H28Cl2N4O4S

Molecular Weight: 575.52

Representations

Canonical SMILES:  Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCS(=O)(=O)CC1)C(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H28Cl2N4O4S/c1-19-18-20(26(34)30-23-7-3-21(28)4-8-23)2-11-25(19)33(13-12-32-14-16-38(36,37)17-15-32)27(35)31-24-9-5-22(29)6-10-24/h2-11,18H,12-17H2,1H3,(H,30,34)(H,31,35)

Standard InChI Key:  LTYFUPOHRLLKDU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 575.52

Molecular Weight (Monoisotopic): 574.1208

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.70

CX Basic pKa: 2.33

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.78

References

1. Tian Y, Li S, Yang P, Su X, Liu J, Lv X, Dong K, Yang T, Duan M, Hu G, Yue H, Sun Y, Sun Y, Zhang H, Du Z, Miao Z, Tong M, Hou Y, Gao Z, Zhao Y..  (2022)  Synthesis and biological evaluation of new series of benzamide derivatives containing urea moiety as sEH inhibitors.,  70  [PMID:35598794] [10.1016/j.bmcl.2022.128805]

Source

Source(1):

• Scientific Literature