1-((Pyrrolidin-1-yl)-(thiophen-2-yl)-methyl)naphthalen-2-ol

ID: ALA3793251

Chembl Id: CHEMBL3793251

PubChem CID: 18552552

Max Phase: Preclinical

Molecular Formula: C19H19NOS

Molecular Weight: 309.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2ccccc2c1C(c1cccs1)N1CCCC1

Standard InChI:  InChI=1S/C19H19NOS/c21-16-10-9-14-6-1-2-7-15(14)18(16)19(17-8-5-13-22-17)20-11-3-4-12-20/h1-2,5-10,13,19,21H,3-4,11-12H2

Standard InChI Key:  CUBCLFFAHGDDBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793251

   1-[Pyrrolidin-1-yl(thiophen-2-yl)methyl]naphthalen-2-ol

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: 309.43

Molecular Weight (Monoisotopic): 309.1187

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.01

CX Basic pKa: 10.54

CX LogP: 3.33

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.02

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