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

ID: ALA396881

Chembl Id: CHEMBL396881

PubChem CID: 44433308

Max Phase: Preclinical

Molecular Formula: C21H26N4O2S

Molecular Weight: 398.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCOc2ccc3[nH]c(=S)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C21H26N4O2S/c1-26-20-6-3-2-5-19(20)25-12-10-24(11-13-25)9-4-14-27-16-7-8-17-18(15-16)23-21(28)22-17/h2-3,5-8,15H,4,9-14H2,1H3,(H2,22,23,28)

Standard InChI Key:  FUSUKSWNUZIJFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA396881

   5-[3-[4-(2-Methoxyphenyl)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: 398.53

Molecular Weight (Monoisotopic): 398.1776

AlogP: 3.83

#Rotatable Bonds: 7

Polar Surface Area: 56.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 7.61

CX LogP: 3.54

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.55

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