ID: ALA2104697

Max Phase: Phase

Molecular Formula: C15H11N3O2

Molecular Weight: 265.27

Molecule Type: Small molecule

Representations

Synonyms (4): Furodazole anhydrous | Furodazole, anhydrous | F-691 | NSC-225227
Synonyms from Alternative Forms(4):

Canonical SMILES:  Cc1cc(O)c2c(ccc3nc(-c4ccco4)[nH]c32)n1

Standard InChI:  InChI=1S/C15H11N3O2/c1-8-7-11(19)13-9(16-8)4-5-10-14(13)18-15(17-10)12-3-2-6-20-12/h2-7H,1H3,(H,16,19)(H,17,18)

Standard InChI Key:  NYRSQWAKUMYFLI-UHFFFAOYSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 265.27

Molecular Weight (Monoisotopic): 265.0851

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 74.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 3.85

CX LogP: 2.33

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -0.70

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. Alaimo RJ, Spencer CF, Sheffer JB, Storrin RJ, Hatton CJ, Kohls RE..  (1978)  Imidazo[4,5-f]quinolines. 4. Synthesis and anthelmintic activity of a series of imidazo[4,5-f]quinolin-9-ols.,  21  (3): [PMID:564407] [10.1021/jm00201a014]

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names