ID: ALA3401639

Max Phase: Preclinical

Molecular Formula: C27H28FN3O3S

Molecular Weight: 493.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1

Standard InChI:  InChI=1S/C27H28FN3O3S/c28-21-13-15-23(16-14-21)35(33,34)30-22-12-7-17-31(18-22)27(32)29-26-24(19-8-3-1-4-9-19)25(26)20-10-5-2-6-11-20/h1-6,8-11,13-16,22,24-26,30H,7,12,17-18H2,(H,29,32)/t22-,24-,25+,26+/m1/s1

Standard InChI Key:  WHPCZTNMANZIAX-BPHNFWMXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 493.60

Molecular Weight (Monoisotopic): 493.1835

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.25

References

1. Takai K, Chiyo N, Nakajima T, Nariai T, Ishikawa C, Nakatani S, Ikeno A, Yamamoto S, Sone T..  (2015)  Three-dimensional rational approach to the discovery of potent substituted cyclopropyl urea soluble epoxide hydrolase inhibitors.,  25  (8): [PMID:25800114] [10.1016/j.bmcl.2015.02.076]

Source

Source(1):

• Scientific Literature