N-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N-(2-(butyl(pentyl)amino)ethyl)-4-pentylbenzamide

ID: ALA4515953

Chembl Id: CHEMBL4515953

PubChem CID: 155540092

Max Phase: Preclinical

Molecular Formula: C37H50N2O3

Molecular Weight: 570.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1

Standard InChI:  InChI=1S/C37H50N2O3/c1-4-7-10-12-30-13-19-33(20-14-30)37(40)39(26-25-38(23-9-6-3)24-11-8-5-2)28-31-15-17-32(18-16-31)34-21-22-35-36(27-34)42-29-41-35/h13-22,27H,4-12,23-26,28-29H2,1-3H3

Standard InChI Key:  IUHBFLKYNSGIJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4515953

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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: 570.82

Molecular Weight (Monoisotopic): 570.3821

AlogP: 8.75

#Rotatable Bonds: 18

Polar Surface Area: 42.01

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 9.67

CX LogD: 7.52

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.74

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