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

ID: ALA3794148

Chembl Id: CHEMBL3794148

PubChem CID: 127029152

Max Phase: Preclinical

Molecular Formula: C17H17NOS

Molecular Weight: 283.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(c1cccs1)c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C17H17NOS/c1-18(2)17(15-8-5-11-20-15)16-13-7-4-3-6-12(13)9-10-14(16)19/h3-11,17,19H,1-2H3

Standard InChI Key:  IJAAXLHGCSQONN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794148

   ---

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: 283.40

Molecular Weight (Monoisotopic): 283.1031

AlogP: 4.26

#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: 7.99

CX Basic pKa: 9.64

CX LogP: 3.17

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.74

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