ID: ALA2228176

Max Phase: Preclinical

Molecular Formula: C20H18O2

Molecular Weight: 290.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1

Standard InChI:  InChI=1S/C20H18O2/c1-2-15-8-10-17(11-9-15)13-19-14-18(20(21)22-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3/b19-13-

Standard InChI Key:  OWMCHCDGUKUNFS-UYRXBGFRSA-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: 290.36

Molecular Weight (Monoisotopic): 290.1307

AlogP: 4.32

#Rotatable Bonds: 4

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: 5.29

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: 0.52

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