ID: ALA4776941

Max Phase: Preclinical

Molecular Formula: C14H9N3O5

Molecular Weight: 299.24

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21

Standard InChI:  InChI=1S/C14H9N3O5/c1-16-6-9(14(19)20)13(18)8-5-10(17(21)22)7-3-2-4-15-11(7)12(8)16/h2-6H,1H3,(H,19,20)

Standard InChI Key:  RIEAJTBBEGOEKG-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: 299.24

Molecular Weight (Monoisotopic): 299.0542

AlogP: 1.69

#Rotatable Bonds: 2

Polar Surface Area: 115.33

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.39

CX Basic pKa:

CX LogP: 1.47

CX LogD: -0.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -0.92

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