ID: ALA5200047

Max Phase: Preclinical

Molecular Formula: C30H33ClF3N5O3

Molecular Weight: 604.07

Representations

Canonical SMILES:  O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1

Standard InChI:  InChI=1S/C30H33ClF3N5O3/c31-19-7-12-24-26(18-19)38-25-5-2-1-4-23(25)28(24)35-15-3-6-27(40)39-16-13-21(14-17-39)37-29(41)36-20-8-10-22(11-9-20)42-30(32,33)34/h7-12,18,21H,1-6,13-17H2,(H,35,38)(H2,36,37,41)

Standard InChI Key:  MSNDBGHTMCHRQB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 604.07

Molecular Weight (Monoisotopic): 603.2224

AlogP: 6.67

#Rotatable Bonds: 8

Polar Surface Area: 95.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: 8.09

CX LogP: 5.55

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.57

References

1. Codony S, Pont C, Griñán-Ferré C, Di Pede-Mattatelli A, Calvó-Tusell C, Feixas F, Osuna S, Jarné-Ferrer J, Naldi M, Bartolini M, Loza MI, Brea J, Pérez B, Bartra C, Sanfeliu C, Juárez-Jiménez J, Morisseau C, Hammock BD, Pallàs M, Vázquez S, Muñoz-Torrero D..  (2022)  Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer's Disease.,  65  (6.0): [PMID:35271276] [10.1021/acs.jmedchem.1c02150]

Source

Source(1):

• Scientific Literature