ID: ALA4787830

Max Phase: Preclinical

Molecular Formula: C16H13N3O5

Molecular Weight: 327.30

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H13N3O5/c1-3-24-16(21)11-8-18(2)14-10(15(11)20)7-12(19(22)23)9-5-4-6-17-13(9)14/h4-8H,3H2,1-2H3

Standard InChI Key:  UFTLGMCJSHENPF-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: 327.30

Molecular Weight (Monoisotopic): 327.0855

AlogP: 2.17

#Rotatable Bonds: 3

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: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -1.11

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