ID: ALA4788843

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)cc1

Standard InChI:  InChI=1S/C26H28N2O2/c1-30-25-12-6-18(7-13-25)17-28-23-10-11-24(28)16-22(15-23)27-26(29)21-9-8-19-4-2-3-5-20(19)14-21/h2-9,12-14,22-24H,10-11,15-17H2,1H3,(H,27,29)

Standard InChI Key:  WRTDTGCYNXJBFL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.74

CX LogP: 4.16

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.84

References

1. Stefanowicz J,Słowiński T,Wróbel MZ,Herold F,Gomółka AE,Wesołowska A,Jastrzębska-Więsek M,Partyka A,Andres-Mach M,Czuczwar SJ,Łuszczki JJ,Zagaja M,Siwek A,Nowak G,Żołnierek M,Bączek T,Ulenberg S,Belka M,Turło J.  (2016)  Synthesis and biological investigation of new equatorial (β) stereoisomers of 3-aminotropane arylamides with atypical antipsychotic profile.,  24  (18.0): [PMID:27377863] [10.1016/j.bmc.2016.06.038]

Source

Source(1):

• Scientific Literature