ID: ALA3249323

Max Phase: Preclinical

Molecular Formula: C22H20F3NS

Molecular Weight: 387.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(=C2c3ccccc3C=Cc3ccc(SC(F)(F)F)cc32)CC1

Standard InChI:  InChI=1S/C22H20F3NS/c1-26-12-10-17(11-13-26)21-19-5-3-2-4-15(19)6-7-16-8-9-18(14-20(16)21)27-22(23,24)25/h2-9,14H,10-13H2,1H3

Standard InChI Key:  OOKWWCABRCCCTR-UHFFFAOYSA-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: 387.47

Molecular Weight (Monoisotopic): 387.1269

AlogP: 6.31

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 6.35

CX LogD: 5.67

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.22

References

1. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA..  (1977)  Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine.,  20  (8): [PMID:19627] [10.1021/jm00218a005]

2. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA..  (1977)  Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine.,  20  (8): [PMID:19627] [10.1021/jm00218a005]

Source

Source(1):

• Scientific Literature