ID: ALA5202839

Max Phase: Preclinical

Molecular Formula: C27H26Cl2N4O3

Molecular Weight: 525.44

Representations

Canonical SMILES:  Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1=O)C(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H26Cl2N4O3/c1-18-17-19(26(35)30-22-9-5-20(28)6-10-22)4-13-24(18)33(16-15-32-14-2-3-25(32)34)27(36)31-23-11-7-21(29)8-12-23/h4-13,17H,2-3,14-16H2,1H3,(H,30,35)(H,31,36)

Standard InChI Key:  FBQWBSJKQCRRFQ-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: 525.44

Molecular Weight (Monoisotopic): 524.1382

AlogP: 6.22

#Rotatable Bonds: 7

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.70

CX Basic pKa:

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.61

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