N-(1-isopentylpiperidin-4-yl)-N-(4-(methyl(pyridin-4-yl)amino)benzyl)-4-pentylbenzamide

ID: ALA1230705

Chembl Id: CHEMBL1230705

PubChem CID: 11214849

Max Phase: Preclinical

Molecular Formula: C35H48N4O

Molecular Weight: 540.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1

Standard InChI:  InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3

Standard InChI Key:  WRFRQUOWNCJODU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1230705

   N-[1-(3-Methylbutyl)piperidin-4-Yl]-N-{4-[methyl(Pyridin-4-Yl)amino]benzyl}-4-Pentylbenzamide

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: 540.80

Molecular Weight (Monoisotopic): 540.3828

AlogP: 7.74

#Rotatable Bonds: 13

Polar Surface Area: 39.68

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 7.37

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.15

References

1. Cheuka PM, Dziwornu G, Okombo J, Chibale K..  (2020)  Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present).,  63  (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622]

Source

Source(1):

• Scientific Literature