N-(1-(4-hydroxybenzyl)piperidin-4-yl)-4-pentyl-N-(4-(pyridin-3-yl)benzyl)benzamide

ID: ALA4531967

PubChem CID: 10302679

Max Phase: Preclinical

Molecular Formula: C36H41N3O2

Molecular Weight: 547.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCN(Cc3ccc(O)cc3)CC2)cc1

Standard InChI:  InChI=1S/C36H41N3O2/c1-2-3-4-6-28-8-16-32(17-9-28)36(41)39(27-30-10-14-31(15-11-30)33-7-5-22-37-25-33)34-20-23-38(24-21-34)26-29-12-18-35(40)19-13-29/h5,7-19,22,25,34,40H,2-4,6,20-21,23-24,26-27H2,1H3

Standard InChI Key:  PJFJRTVPXPGIOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531967

   N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide

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: 547.74

Molecular Weight (Monoisotopic): 547.3199

AlogP: 7.49

#Rotatable Bonds: 11

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.51

CX Basic pKa: 8.10

CX LogP: 6.99

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.06

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