N-(2-(butyl(pentyl)amino)ethyl)-4-pentyl-N-(4-(pyridin-4-ylamino)benzyl)benzamide

ID: ALA4460760

Chembl Id: CHEMBL4460760

PubChem CID: 155527733

Max Phase: Preclinical

Molecular Formula: C35H50N4O

Molecular Weight: 542.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCCC)Cc2ccc(Nc3ccncc3)cc2)cc1

Standard InChI:  InChI=1S/C35H50N4O/c1-4-7-10-12-30-13-17-32(18-14-30)35(40)39(28-27-38(25-9-6-3)26-11-8-5-2)29-31-15-19-33(20-16-31)37-34-21-23-36-24-22-34/h13-24H,4-12,25-29H2,1-3H3,(H,36,37)

Standard InChI Key:  VXDOLCNJZQLBKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460760

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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: 542.81

Molecular Weight (Monoisotopic): 542.3985

AlogP: 8.49

#Rotatable Bonds: 19

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: 9.58

CX LogP: 8.62

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -1.11

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