ID: ALA2228185

Max Phase: Preclinical

Molecular Formula: C24H18O2

Molecular Weight: 338.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O/C(=C\c2ccc(-c3ccccc3)cc2)C=C1Cc1ccccc1

Standard InChI:  InChI=1S/C24H18O2/c25-24-22(15-18-7-3-1-4-8-18)17-23(26-24)16-19-11-13-21(14-12-19)20-9-5-2-6-10-20/h1-14,16-17H,15H2/b23-16-

Standard InChI Key:  VXCPTQAQSZJYPK-KQWNVCNZSA-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: 338.41

Molecular Weight (Monoisotopic): 338.1307

AlogP: 5.42

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.51

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