ID: ALA4798573

Max Phase: Preclinical

Molecular Formula: C26H25F3N2O

Molecular Weight: 438.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CC2CCC(C1)N2Cc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C26H25F3N2O/c27-26(28,29)21-9-5-17(6-10-21)16-31-23-11-12-24(31)15-22(14-23)30-25(32)20-8-7-18-3-1-2-4-19(18)13-20/h1-10,13,22-24H,11-12,14-16H2,(H,30,32)

Standard InChI Key:  VOIWMCKLADJVNH-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: 438.49

Molecular Weight (Monoisotopic): 438.1919

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 5.19

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.07

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