ID: ALA2207828

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)c(O)c1

Standard InChI:  InChI=1S/C17H13NO3/c19-14-9-6-11(16(21)10-14)4-7-13-8-5-12-2-1-3-15(20)17(12)18-13/h1-10,19-21H/b7-4+

Standard InChI Key:  IDHOGIVZKJFKAN-QPJJXVBHSA-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: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.55

CX Basic pKa: 4.27

CX LogP: 3.79

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.10

References

1. Cieslik W, Musiol R, Nycz JE, Jampilek J, Vejsova M, Wolff M, Machura B, Polanski J..  (2012)  Contribution to investigation of antimicrobial activity of styrylquinolines.,  20  (24): [PMID:23159041] [10.1016/j.bmc.2012.10.027]

Source

Source(1):

• Scientific Literature