ID: ALA3401634

Max Phase: Preclinical

Molecular Formula: C30H32N2O4

Molecular Weight: 484.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29+

Standard InChI Key:  VQQDJLMIDZHNMF-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: 484.60

Molecular Weight (Monoisotopic): 484.2362

AlogP: 5.21

#Rotatable Bonds: 8

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.50

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -0.26

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