ID: ALA5204900

Max Phase: Preclinical

Molecular Formula: C29H31ClF3N5O3

Molecular Weight: 590.05

Representations

Canonical SMILES:  O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1

Standard InChI:  InChI=1S/C29H31ClF3N5O3/c30-18-5-10-23-25(17-18)37-24-4-2-1-3-22(24)27(23)34-14-11-26(39)38-15-12-20(13-16-38)36-28(40)35-19-6-8-21(9-7-19)41-29(31,32)33/h5-10,17,20H,1-4,11-16H2,(H,34,37)(H2,35,36,40)

Standard InChI Key:  WTPMKFXZAUAECV-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: 590.05

Molecular Weight (Monoisotopic): 589.2068

AlogP: 6.28

#Rotatable Bonds: 7

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: 5.26

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.63

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