ID: ALA2228175

Max Phase: Preclinical

Molecular Formula: C19H16O2

Molecular Weight: 276.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1/C=C1/C=C(Cc2ccccc2)C(=O)O1

Standard InChI:  InChI=1S/C19H16O2/c1-14-7-5-6-10-16(14)12-18-13-17(19(20)21-18)11-15-8-3-2-4-9-15/h2-10,12-13H,11H2,1H3/b18-12-

Standard InChI Key:  YAFKCLKXBOUMKJ-PDGQHHTCSA-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: 276.34

Molecular Weight (Monoisotopic): 276.1150

AlogP: 4.06

#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: 4.85

CX LogD: 4.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

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