ID: ALA2071627

Max Phase: Preclinical

Molecular Formula: C13H13NO2

Molecular Weight: 215.25

Molecule Type: Small molecule

Representations

Synonyms (1): Naphthalen-2-yl dimethylcarbamate
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN(C)C(=O)Oc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C13H13NO2/c1-14(2)13(15)16-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3

Standard InChI Key:  HWXRSDPITDEWLJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 215.25

Molecular Weight (Monoisotopic): 215.0946

AlogP: 2.90

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.65

References

1. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW..  (2012)  Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1).,  22  (17): [PMID:22877630] [10.1016/j.bmcl.2012.05.102]

2. KONNO Y, SHISHIDO T.  (1990)  Aryl N, N-Dimethylcarbamates, Synergists for Organophosphorus Insecticides against Organophos-phorusresistant Rice Stem Borers,  15  (2): [10.1584/jpestics.15.175]

Source

Source(1):

• Scientific Literature