N-((5-(2,5-dichlorophenyl)furan-2-yl)methyl)-N-(1-isopentylpiperidin-4-yl)-4-pentylbenzamide

ID: ALA4530972

Chembl Id: CHEMBL4530972

PubChem CID: 59688861

Max Phase: Preclinical

Molecular Formula: C33H42Cl2N2O2

Molecular Weight: 569.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C2CCN(CCC(C)C)CC2)cc1

Standard InChI:  InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)30-22-27(34)12-14-31(30)35/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3

Standard InChI Key:  YWKQULGMWFKKBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530972

   N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 569.62

Molecular Weight (Monoisotopic): 568.2623

AlogP: 9.14

#Rotatable Bonds: 12

Polar Surface Area: 36.69

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 8.76

CX LogD: 6.86

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.34

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