ID: ALA3349061

Max Phase: Preclinical

Molecular Formula: C20H28ClN3O3

Molecular Weight: 393.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1

Standard InChI:  InChI=1S/C20H28ClN3O3/c1-26-19-10-18(22)17(21)9-16(19)20(25)23-12-7-13-4-5-14(8-12)24(13)11-15-3-2-6-27-15/h9-10,12-15H,2-8,11,22H2,1H3,(H,23,25)/t12-,13+,14-,15?

Standard InChI Key:  ZCAJSDJHROYKRV-SPNCFVGKSA-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: 393.92

Molecular Weight (Monoisotopic): 393.1819

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 76.82

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.21

CX LogP: 1.64

CX LogD: -0.17

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.91

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