1-(5-(2-Phenyl-4-chlorophenyl)furan-2-yl)-N-(piperidin-4-ylmethyl)methanamine

ID: ALA4246869

Chembl Id: CHEMBL4246869

PubChem CID: 145982842

Max Phase: Preclinical

Molecular Formula: C23H25ClN2O

Molecular Weight: 380.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2ccc(CNCC3CCNCC3)o2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C23H25ClN2O/c24-19-6-8-21(22(14-19)18-4-2-1-3-5-18)23-9-7-20(27-23)16-26-15-17-10-12-25-13-11-17/h1-9,14,17,25-26H,10-13,15-16H2

Standard InChI Key:  BGGHSRZVZYUMIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4246869

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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: 380.92

Molecular Weight (Monoisotopic): 380.1655

AlogP: 5.36

#Rotatable Bonds: 6

Polar Surface Area: 37.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.38

CX LogP: 4.51

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.55

References

1. Vallone A, D'Alessandro S, Brogi S, Brindisi M, Chemi G, Alfano G, Lamponi S, Lee SG, Jez JM, Koolen KJM, Dechering KJ, Saponara S, Fusi F, Gorelli B, Taramelli D, Parapini S, Caldelari R, Campiani G, Gemma S, Butini S..  (2018)  Antimalarial agents against both sexual and asexual parasites stages: structure-activity relationships and biological studies of the Malaria Box compound 1-[5-(4-bromo-2-chlorophenyl)furan-2-yl]-N-[(piperidin-4-yl)methyl]methanamine (MMV019918) and analogues.,  150  [PMID:29571157] [10.1016/j.ejmech.2018.03.024]

Source

Source(1):

• Scientific Literature