N-(1-isopentylpiperidin-4-yl)-N-(4-(2-methylquinolin-4-ylamino)benzyl)-4-pentylbenzamide

ID: ALA4543535

Chembl Id: CHEMBL4543535

PubChem CID: 11284770

Max Phase: Preclinical

Molecular Formula: C39H50N4O

Molecular Weight: 590.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1

Standard InChI:  InChI=1S/C39H50N4O/c1-5-6-7-10-31-13-17-33(18-14-31)39(44)43(35-22-25-42(26-23-35)24-21-29(2)3)28-32-15-19-34(20-16-32)41-38-27-30(4)40-37-12-9-8-11-36(37)38/h8-9,11-20,27,29,35H,5-7,10,21-26,28H2,1-4H3,(H,40,41)

Standard InChI Key:  GTRZYOUQHDCZMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4543535

   N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[(2-methylquinolin-4-yl)amino]phenyl]methyl]-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: 590.86

Molecular Weight (Monoisotopic): 590.3985

AlogP: 9.17

#Rotatable Bonds: 13

Polar Surface Area: 48.47

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: 9.44

CX LogP: 8.65

CX LogD: 5.98

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -1.24

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