ID: ALA3114618

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O2

Molecular Weight: 370.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C21H23ClN2O2/c22-18-8-4-5-9-20(18)26-16-10-12-24(13-11-16)21(25)23-19-14-17(19)15-6-2-1-3-7-15/h1-9,16-17,19H,10-14H2,(H,23,25)/t17-,19+/m1/s1

Standard InChI Key:  WBQQANWTXAHQPL-MJGOQNOKSA-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: 370.88

Molecular Weight (Monoisotopic): 370.1448

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -1.10

References

1. Takai K, Nakajima T, Takanashi Y, Sone T, Nariai T, Chiyo N, Nakatani S, Ishikawa C, Yamaguchi N, Fujita K, Yamada K..  (2014)  Structure-based optimization of cyclopropyl urea derivatives as potent soluble epoxide hydrolase inhibitors for potential decrease of renal injury without hypotensive action.,  22  (5): [PMID:24530032] [10.1016/j.bmc.2014.01.040]

Source

Source(1):

• Scientific Literature