1-(aminomethyl)naphthalen-2-ol

ID: ALA406341

Chembl Id: CHEMBL406341

Cas Number: 5386-23-2

PubChem CID: 241200

Max Phase: Preclinical

Molecular Formula: C11H11NO

Molecular Weight: 173.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C11H11NO/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-6,13H,7,12H2

Standard InChI Key:  KAGRCSIJBVBXLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA406341

   1-(Aminomethyl)naphthalen-2-ol

2. Alternative Forms:

   

   ALA406341

   1-(aminomethyl)naphthalen-2-ol Hydrochloride

Molecule Features

Natural Product: Yes

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: 173.22

Molecular Weight (Monoisotopic): 173.0841

AlogP: 2.00

#Rotatable Bonds: 1

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.12

CX Basic pKa: 10.32

CX LogP: 0.83

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.15

References

1. Yraola F, García-Vicente S, Fernandez-Recio J, Albericio F, Zorzano A, Marti L, Royo M..  (2006)  New efficient substrates for semicarbazide-sensitive amine oxidase/VAP-1 enzyme: analysis by SARs and computational docking.,  49  (21): [PMID:17034126] [10.1021/jm051076e]

2. PubChem BioAssay data set, 

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

5. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Gates Library compound collection
• CO-ADD antimicrobial screening data