ID: ALA2228177

Max Phase: Preclinical

Molecular Formula: C18H13BrO2

Molecular Weight: 341.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O/C(=C\c2ccccc2Br)C=C1Cc1ccccc1

Standard InChI:  InChI=1S/C18H13BrO2/c19-17-9-5-4-8-14(17)11-16-12-15(18(20)21-16)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2/b16-11-

Standard InChI Key:  MRAMEPZJXVBGNL-WJDWOHSUSA-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: 341.20

Molecular Weight (Monoisotopic): 340.0099

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: 0.46

References

1. Teixeira RR, Barbosa LC, Forlani G, Piló-Veloso D, Walkimar de Mesquita Carneiro J..  (2008)  Synthesis of photosynthesis-inhibiting nostoclide analogues.,  56  (7): [PMID:18338868] [10.1021/jf072964g]

2. Teixeira RR, Pinheiro PF, Barbosa LC, Carneiro JW, Forlani G..  (2010)  QSAR modeling of photosynthesis-inhibiting nostoclide derivatives.,  66  (2): [PMID:19798697] [10.1002/ps.1855]

Source

Source(1):

• Scientific Literature