Cispride

ID: ALA4208361

Chembl Id: CHEMBL4208361

PubChem CID: 135249296

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O4

Molecular Weight: 461.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(C)cc2)CC1OC

Standard InChI:  InChI=1S/C24H32ClN3O4/c1-16-5-7-17(8-6-16)32-12-4-10-28-11-9-21(23(15-28)31-3)27-24(29)18-13-19(25)20(26)14-22(18)30-2/h5-8,13-14,21,23H,4,9-12,15,26H2,1-3H3,(H,27,29)

Standard InChI Key:  LUOHYMXTGONBCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208361

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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: 461.99

Molecular Weight (Monoisotopic): 461.2081

AlogP: 3.53

#Rotatable Bonds: 9

Polar Surface Area: 86.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.28

CX LogP: 2.86

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.98

References

1. Dietrich RC, Alberca LN, Ruiz MD, Palestro PH, Carrillo C, Talevi A, Gavernet L..  (2018)  Identification of cisapride as new inhibitor of putrescine uptake in Trypanosoma cruzi by combined ligand- and structure-based virtual screening.,  149  [PMID:29494842] [10.1016/j.ejmech.2018.02.006]

Source

Source(1):

• Scientific Literature