ID: ALA3114613

Max Phase: Preclinical

Molecular Formula: C20H23N3O2

Molecular Weight: 337.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccnc2)CC1

Standard InChI:  InChI=1S/C20H23N3O2/c24-20(22-19-13-18(19)15-5-2-1-3-6-15)23-11-8-16(9-12-23)25-17-7-4-10-21-14-17/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m1/s1

Standard InChI Key:  FZJHINRTURDHLS-MOPGFXCFSA-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: 337.42

Molecular Weight (Monoisotopic): 337.1790

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.79

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.93

Np Likeness Score: -1.22

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