(6-(3-(4-aminophenyl)-3-oxopropyl)-2,5,6,7-tetrahydro-1H-azepin-4-yl)methyl 2-naphthoate

ID: ALA4554448

Chembl Id: CHEMBL4554448

PubChem CID: 155556406

Max Phase: Preclinical

Molecular Formula: C27H28N2O3

Molecular Weight: 428.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1

Standard InChI:  InChI=1S/C27H28N2O3/c28-25-10-8-22(9-11-25)26(30)12-5-19-15-20(13-14-29-17-19)18-32-27(31)24-7-6-21-3-1-2-4-23(21)16-24/h1-4,6-11,13,16,19,29H,5,12,14-15,17-18,28H2

Standard InChI Key:  UYHMGPXHADFCID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554448

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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: 428.53

Molecular Weight (Monoisotopic): 428.2100

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 81.42

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 4.20

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: 0.23

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