1-((4-Methylpiperazin-1-yl)-(thiophen-2-yl)-methyl)naphthalen-2-ol

ID: ALA3793423

Chembl Id: CHEMBL3793423

PubChem CID: 127029150

Max Phase: Preclinical

Molecular Formula: C20H22N2OS

Molecular Weight: 338.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1

Standard InChI:  InChI=1S/C20H22N2OS/c1-21-10-12-22(13-11-21)20(18-7-4-14-24-18)19-16-6-3-2-5-15(16)8-9-17(19)23/h2-9,14,20,23H,10-13H2,1H3

Standard InChI Key:  WCLXGAHPMNGAMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793423

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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: 338.48

Molecular Weight (Monoisotopic): 338.1453

AlogP: 3.94

#Rotatable Bonds: 3

Polar Surface Area: 26.71

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 9.12

CX LogP: 3.25

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.01

References

1. Roman G, Năstasă V, Bostănaru AC, Mareş M..  (2016)  Antibacterial activity of Mannich bases derived from 2-naphthols, aromatic aldehydes and secondary aliphatic amines.,  26  (10): [PMID:27040660] [10.1016/j.bmcl.2016.03.098]

Source

Source(1):

• Scientific Literature