ID: ALA3401630

Max Phase: Preclinical

Molecular Formula: C24H28N2O4

Molecular Weight: 408.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C24H28N2O4/c27-23(28)11-8-17-6-9-19(10-7-17)30-20-12-14-26(15-13-20)24(29)25-22-16-21(22)18-4-2-1-3-5-18/h1-7,9-10,20-22H,8,11-16H2,(H,25,29)(H,27,28)/t21-,22+/m1/s1

Standard InChI Key:  GNANLBVBXSQNJJ-YADHBBJMSA-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: 408.50

Molecular Weight (Monoisotopic): 408.2049

AlogP: 3.81

#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: 3.01

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -0.57

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