(-)-(7S,11S)-1-{1-{5-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]pentanoyl}-piperidin-4-yl}-3-[4-(trifluoromethoxy)phenyl]urea

ID: ALA5207628

Chembl Id: CHEMBL5207628

PubChem CID: 163408837

Max Phase: Preclinical

Molecular Formula: C35H39ClF3N5O3

Molecular Weight: 670.18

Names and Identifiers

Canonical SMILES:  CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2

Standard InChI:  InChI=1S/C35H39ClF3N5O3/c1-21-16-22-18-23(17-21)32-30(19-22)43-29-20-24(36)5-10-28(29)33(32)40-13-3-2-4-31(45)44-14-11-26(12-15-44)42-34(46)41-25-6-8-27(9-7-25)47-35(37,38)39/h5-10,16,20,22-23,26H,2-4,11-15,17-19H2,1H3,(H,40,43)(H2,41,42,46)/t22-,23+/m0/s1

Standard InChI Key:  VPHLBLQNXMWQOL-XZOQPEGZSA-N

Alternative Forms

1. Parent:

   

   ALA5207628

   ---

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: 670.18

Molecular Weight (Monoisotopic): 669.2694

AlogP: 8.18

#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: 7.96

CX LogP: 6.43

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -0.98

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