ID: ALA4794425

Max Phase: Preclinical

Molecular Formula: C17H15N3O5

Molecular Weight: 341.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cn(CC)c2c(cc([N+](=O)[O-])c3cccnc32)c1=O

Standard InChI:  InChI=1S/C17H15N3O5/c1-3-19-9-12(17(22)25-4-2)16(21)11-8-13(20(23)24)10-6-5-7-18-14(10)15(11)19/h5-9H,3-4H2,1-2H3

Standard InChI Key:  CIQVEWICTKSTOM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 341.32

Molecular Weight (Monoisotopic): 341.1012

AlogP: 2.65

#Rotatable Bonds: 4

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -1.07

References

1. Coulibaly S,Cimino M,Ouattara M,Lecoutey C,Buchieri MV,Alonso-Rodriguez N,Briffotaux J,Mornico D,Gicquel B,Rochais C,Dallemagne P.  (2020)  Phenanthrolinic analogs of quinolones show antibacterial activity against M. tuberculosis.,  207  [PMID:32950907] [10.1016/j.ejmech.2020.112821]

Source

Source(1):

• Scientific Literature