1-{1-{5-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-pentanoyl}piperidin-4-yl}-3-[4-(trifluoromethoxy)phenyl]urea

ID: ALA5178885

Chembl Id: CHEMBL5178885

PubChem CID: 155146568

Max Phase: Preclinical

Molecular Formula: C31H35ClF3N5O3

Molecular Weight: 618.10

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1

Standard InChI:  InChI=1S/C31H35ClF3N5O3/c32-20-8-13-25-27(19-20)39-26-6-2-1-5-24(26)29(25)36-16-4-3-7-28(41)40-17-14-22(15-18-40)38-30(42)37-21-9-11-23(12-10-21)43-31(33,34)35/h8-13,19,22H,1-7,14-18H2,(H,36,39)(H2,37,38,42)

Standard InChI Key:  LCWAVZISUIFMQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178885

   ---

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

Calculated Properties

Molecular Weight: 618.10

Molecular Weight (Monoisotopic): 617.2381

AlogP: 7.06

#Rotatable Bonds: 9

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: 5.99

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.49

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