ID: ALA211385

Max Phase: Preclinical

Molecular Formula: C13H16BrNO

Molecular Weight: 282.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1Br)[C@H](C)[C@@H]1CNC[C@H]21

Standard InChI:  InChI=1S/C13H16BrNO/c1-7-8-3-12(14)13(16-2)4-9(8)11-6-15-5-10(7)11/h3-4,7,10-11,15H,5-6H2,1-2H3/t7-,10-,11+/m0/s1

Standard InChI Key:  FSZFLFCDNDLXGV-BKDNQFJXSA-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: 282.18

Molecular Weight (Monoisotopic): 281.0415

AlogP: 2.88

#Rotatable Bonds: 1

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.97

CX LogP: 2.58

CX LogD: -0.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: 0.80

References

1. Huck BR, Llamas L, Robarge MJ, Dent TC, Song J, Hodnick WF, Crumrine C, Stricker-Krongrad A, Harrington J, Brunden KR, Bennani YL..  (2006)  The design and synthesis of a tricyclic single-nitrogen scaffold that serves as a 5-HT2C receptor agonist.,  16  (15): [PMID:16750364] [10.1016/j.bmcl.2006.04.070]

Source

Source(1):

• Scientific Literature