ID: ALA2228188

Max Phase: Preclinical

Molecular Formula: C18H14O3

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H14O3/c19-16-8-6-14(7-9-16)11-17-12-15(18(20)21-17)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2/b17-11-

Standard InChI Key:  YKBLFNMHMKABHJ-BOPFTXTBSA-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: 278.31

Molecular Weight (Monoisotopic): 278.0943

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: 0.98

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