5-(3-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propoxy)-1H-benzo[d]imidazole-2(3H)-thione

ID: ALA237133

Chembl Id: CHEMBL237133

PubChem CID: 44433309

Max Phase: Preclinical

Molecular Formula: C21H23F3N4OS

Molecular Weight: 436.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1

Standard InChI:  InChI=1S/C21H23F3N4OS/c22-21(23,24)15-3-1-4-16(13-15)28-10-8-27(9-11-28)7-2-12-29-17-5-6-18-19(14-17)26-20(30)25-18/h1,3-6,13-14H,2,7-12H2,(H2,25,26,30)

Standard InChI Key:  OUZRREWIEFENOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA237133

   5-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1,3-dihydrobenzimidazole-2-thione

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

Calculated Properties

Molecular Weight: 436.50

Molecular Weight (Monoisotopic): 436.1545

AlogP: 4.84

#Rotatable Bonds: 6

Polar Surface Area: 47.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 7.80

CX LogP: 4.57

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.83

References

1. Tomić M, Ignjatović D, Tovilović G, Andrić D, Roglić G, Kostić-Rajacić S..  (2007)  Two new phenylpiperazines with atypical antipsychotic potential.,  17  (21): [PMID:17870534] [10.1016/j.bmcl.2007.08.066]

Source

Source(1):

• Scientific Literature