ID: ALA3349065

Max Phase: Preclinical

Molecular Formula: C25H26N2O

Molecular Weight: 370.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C25H26N2O/c28-25(21-11-10-19-8-4-5-9-20(19)14-21)26-22-15-23-12-13-24(16-22)27(23)17-18-6-2-1-3-7-18/h1-11,14,22-24H,12-13,15-17H2,(H,26,28)/t22-,23+,24-

Standard InChI Key:  SZQSNCKURPPYDK-BKFWDETESA-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: 370.50

Molecular Weight (Monoisotopic): 370.2045

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 4.31

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.87

References

1. Słowiński T, Stefanowicz J, Dawidowski M, Kleps J, Czuczwar S, Andres-Mach M, Łuszczki JJ, Nowak G, Stachowicz K, Szewczyk B, Sławińska A, Mazurek AP, Mazurek A, Pluciński F, Wolska I, Herold F..  (2011)  Synthesis and biological investigation of potential atypical antipsychotics with a tropane core. Part 1.,  46  (9): [PMID:21816515] [10.1016/j.ejmech.2011.07.022]

Source

Source(1):

• Scientific Literature