ID: ALA4208361

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O4

Molecular Weight: 461.99

Molecule Type: Small molecule

Representations

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

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: 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: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

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