1-(3-chloro-6-(3,4-dichlorophenyl)naphthalen-1-yl)-2-(dibutylamino)ethanol

ID: ALA4435432

Chembl Id: CHEMBL4435432

PubChem CID: 155511155

Max Phase: Preclinical

Molecular Formula: C26H30Cl3NO

Molecular Weight: 478.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)CC(O)c1cc(Cl)cc2cc(-c3ccc(Cl)c(Cl)c3)ccc12

Standard InChI:  InChI=1S/C26H30Cl3NO/c1-3-5-11-30(12-6-4-2)17-26(31)23-16-21(27)14-20-13-18(7-9-22(20)23)19-8-10-24(28)25(29)15-19/h7-10,13-16,26,31H,3-6,11-12,17H2,1-2H3

Standard InChI Key:  KBFAQCHKZADMIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435432

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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: 478.89

Molecular Weight (Monoisotopic): 477.1393

AlogP: 8.40

#Rotatable Bonds: 10

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 8.38

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.81

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