ID: ALA3401631

Max Phase: Preclinical

Molecular Formula: C26H32N2O4

Molecular Weight: 436.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C26H32N2O4/c1-26(2)23(19-6-4-3-5-7-19)24(26)27-25(31)28-16-14-21(15-17-28)32-20-11-8-18(9-12-20)10-13-22(29)30/h3-9,11-12,21,23-24H,10,13-17H2,1-2H3,(H,27,31)(H,29,30)/t23-,24-/m1/s1

Standard InChI Key:  BZPCKWFSLMFLMJ-DNQXCXABSA-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: 436.55

Molecular Weight (Monoisotopic): 436.2362

AlogP: 4.45

#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: 3.75

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -0.01

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