ID: ALA2269361

Max Phase: Preclinical

Molecular Formula: C14H8N2O2

Molecular Weight: 236.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2c([nH]c3ccccc3c2=O)-c2cccn21

Standard InChI:  InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)

Standard InChI Key:  QFTHRUCJNWMSRD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 236.23

Molecular Weight (Monoisotopic): 236.0586

AlogP: 2.00

#Rotatable Bonds: 0

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -0.21

References

1. Abe M, Imai T, Ishii N, Usui M, Okuda T, Oki T..  (2005)  Quinolactacide, a new quinolone insecticide from Penicillium citrinum Thom F 1539.,  69  (6): [PMID:15973055] [10.1271/bbb.69.1202]

2. Abe M, Imai T, Ishii N, Usui M..  (2006)  Synthesis of quinolactacide via an acyl migration reaction and dehydrogenation with manganese dioxide, and its insecticidal activities.,  70  (1): [PMID:16428857] [10.1271/bbb.70.303]

Source

Source(1):

• Scientific Literature