N-(4-((N-(1-isopentylpiperidin-4-yl)-4-pentylbenzamido)methyl)phenyl)benzo[b]thiophene-2-carboxamide

ID: ALA4470715

Chembl Id: CHEMBL4470715

PubChem CID: 11671674

Max Phase: Preclinical

Molecular Formula: C38H47N3O2S

Molecular Weight: 609.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cc4ccccc4s3)cc2)C2CCN(CCC(C)C)CC2)cc1

Standard InChI:  InChI=1S/C38H47N3O2S/c1-4-5-6-9-29-12-16-31(17-13-29)38(43)41(34-21-24-40(25-22-34)23-20-28(2)3)27-30-14-18-33(19-15-30)39-37(42)36-26-32-10-7-8-11-35(32)44-36/h7-8,10-19,26,28,34H,4-6,9,20-25,27H2,1-3H3,(H,39,42)

Standard InChI Key:  SXLRRSVMGDBJCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470715

   N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]-1-benzothiophene-2-carboxamide

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: 609.88

Molecular Weight (Monoisotopic): 609.3389

AlogP: 9.04

#Rotatable Bonds: 13

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 9.03

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.53

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