ID: ALA2228189

Max Phase: Preclinical

Molecular Formula: C19H16O4

Molecular Weight: 308.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1O

Standard InChI:  InChI=1S/C19H16O4/c1-22-18-8-7-14(11-17(18)20)10-16-12-15(19(21)23-16)9-13-5-3-2-4-6-13/h2-8,10-12,20H,9H2,1H3/b16-10-

Standard InChI Key:  RQSMQPUZDJMZRL-YBEGLDIGSA-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: 308.33

Molecular Weight (Monoisotopic): 308.1049

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: 1.00

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