6-[2-phenyl-5-(1-pyrrolidin-1-ylcyclohexyl)-3-thienyl]-1H-indole

ID: ALA5203467

Chembl Id: CHEMBL5203467

PubChem CID: 168293385

Max Phase: Preclinical

Molecular Formula: C28H30N2S

Molecular Weight: 426.63

Names and Identifiers

Canonical SMILES:  c1ccc(-c2sc(C3(N4CCCC4)CCCCC3)cc2-c2ccc3cc[nH]c3c2)cc1

Standard InChI:  InChI=1S/C28H30N2S/c1-3-9-22(10-4-1)27-24(23-12-11-21-13-16-29-25(21)19-23)20-26(31-27)28(14-5-2-6-15-28)30-17-7-8-18-30/h1,3-4,9-13,16,19-20,29H,2,5-8,14-15,17-18H2

Standard InChI Key:  IOLYMVCZLAAFIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203467

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.63

Molecular Weight (Monoisotopic): 426.2130

AlogP: 7.82

#Rotatable Bonds: 4

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.60

CX LogP: 7.35

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.22

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature