ID: ALA284158

Max Phase: Preclinical

Molecular Formula: C13H16N2O

Molecular Weight: 216.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCc1c[nH]c2ccc(C)cc12

Standard InChI:  InChI=1S/C13H16N2O/c1-9-3-4-13-12(7-9)11(8-15-13)5-6-14-10(2)16/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

Standard InChI Key:  MUZPBNQEMRYLDI-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: 216.28

Molecular Weight (Monoisotopic): 216.1263

AlogP: 2.15

#Rotatable Bonds: 3

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -0.72

References

1. Rivara S, Mor M, Silva C, Zuliani V, Vacondio F, Spadoni G, Bedini A, Tarzia G, Lucini V, Pannacci M, Fraschini F, Plazzi PV..  (2003)  Three-dimensional quantitative structure-activity relationship studies on selected MT1 and MT2 melatonin receptor ligands: requirements for subtype selectivity and intrinsic activity modulation.,  46  (8): [PMID:12672242] [10.1021/jm020982d]

2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM..  (1998)  Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study.,  41  (20): [PMID:9748358] [10.1021/jm9810093]

Source

Source(1):

• Scientific Literature