ID: ALA3401633

Max Phase: Preclinical

Molecular Formula: C25H30N2O4

Molecular Weight: 422.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C25H30N2O4/c1-17-23(19-5-3-2-4-6-19)24(17)26-25(30)27-15-13-21(14-16-27)31-20-10-7-18(8-11-20)9-12-22(28)29/h2-8,10-11,17,21,23-24H,9,12-16H2,1H3,(H,26,30)(H,28,29)/t17-,23+,24-/m0/s1

Standard InChI Key:  VFIRCZMWVUCUDN-VWMXVWASSA-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: 422.53

Molecular Weight (Monoisotopic): 422.2206

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 3.37

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -0.23

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