ID: ALA3401635

Max Phase: Preclinical

Molecular Formula: C30H30F2N2O4

Molecular Weight: 520.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C30H30F2N2O4/c31-22-8-4-20(5-9-22)27-28(21-6-10-23(32)11-7-21)29(27)33-30(37)34-17-15-25(16-18-34)38-24-12-1-19(2-13-24)3-14-26(35)36/h1-2,4-13,25,27-29H,3,14-18H2,(H,33,37)(H,35,36)/t27-,28+,29+

Standard InChI Key:  JMJDQFUMRJCLNR-WLNZHLEZSA-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: 520.58

Molecular Weight (Monoisotopic): 520.2174

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.79

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -0.44

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