ID: ALA2228179

Max Phase: Preclinical

Molecular Formula: C19H13NO2

Molecular Weight: 287.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1

Standard InChI:  InChI=1S/C19H13NO2/c20-13-16-8-6-15(7-9-16)11-18-12-17(19(21)22-18)10-14-4-2-1-3-5-14/h1-9,11-12H,10H2/b18-11-

Standard InChI Key:  HSUZTRWPQXVVPI-WQRHYEAKSA-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: 287.32

Molecular Weight (Monoisotopic): 287.0946

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 50.09

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: 0.21

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