ID: ALA3401638

Max Phase: Preclinical

Molecular Formula: C22H27N3O3S

Molecular Weight: 413.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)C1

Standard InChI:  InChI=1S/C22H27N3O3S/c1-29(27,28)24-18-13-8-14-25(15-18)22(26)23-21-19(16-9-4-2-5-10-16)20(21)17-11-6-3-7-12-17/h2-7,9-12,18-21,24H,8,13-15H2,1H3,(H,23,26)/t18-,19-,20+,21+/m1/s1

Standard InChI Key:  ALZCGQNKCYLGMB-CGXNFDGLSA-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: 413.54

Molecular Weight (Monoisotopic): 413.1773

AlogP: 2.66

#Rotatable Bonds: 5

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: 11.00

CX Basic pKa:

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -0.96

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