methyl 2-(4'-((N-(1-((1H-imidazol-2-yl)methyl)piperidin-4-yl)-4-pentylbenzamido)methyl)biphenyl-4-yl)acetate

ID: ALA1233569

Chembl Id: CHEMBL1233569

PubChem CID: 657149

Max Phase: Preclinical

Molecular Formula: C37H44N4O3

Molecular Weight: 592.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)

Standard InChI Key:  JJVQUUYZGJWBPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1233569

   N-(R-Carboxy-ethyl)-alpha-(S)-(2-phenylethyl)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 592.78

Molecular Weight (Monoisotopic): 592.3413

AlogP: 6.83

#Rotatable Bonds: 13

Polar Surface Area: 78.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.62

CX Basic pKa: 6.58

CX LogP: 6.42

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -1.12

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