N,N'-(pyrrolidine-3,4-diyl)bis(N-benzyl-2-phenylacetamide)

ID: ALA4518375

Chembl Id: CHEMBL4518375

PubChem CID: 155541280

Max Phase: Preclinical

Molecular Formula: C34H35N3O2

Molecular Weight: 517.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)N(Cc1ccccc1)C1CNCC1N(Cc1ccccc1)C(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C34H35N3O2/c38-33(21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)31-23-35-24-32(31)37(26-30-19-11-4-12-20-30)34(39)22-28-15-7-2-8-16-28/h1-20,31-32,35H,21-26H2

Standard InChI Key:  RYNYNOMWYBXKIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518375

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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: 517.67

Molecular Weight (Monoisotopic): 517.2729

AlogP: 4.87

#Rotatable Bonds: 10

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 5.36

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.44

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