ID: ALA2336395

Max Phase: Preclinical

Molecular Formula: C12H8N2O2

Molecular Weight: 212.21

Molecule Type: Small molecule

Representations

Synonyms (1): 2,8-Dihydroxyphenazine
Synonyms from Alternative Forms(1):

Canonical SMILES:  Oc1ccc2nc3ccc(O)cc3nc2c1

Standard InChI:  InChI=1S/C12H8N2O2/c15-7-1-3-9-11(5-7)14-12-6-8(16)2-4-10(12)13-9/h1-6,15-16H

Standard InChI Key:  GDZZZIJWRBVEKB-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 212.21

Molecular Weight (Monoisotopic): 212.0586

AlogP: 2.19

#Rotatable Bonds: 0

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 2.84

CX LogP: 2.45

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: 0.06

References

1. Mehnaz S, Saleem RS, Yameen B, Pianet I, Schnakenburg G, Pietraszkiewicz H, Valeriote F, Josten M, Sahl HG, Franzblau SG, Gross H..  (2013)  Lahorenoic acids A-C, ortho-dialkyl-substituted aromatic acids from the biocontrol strain Pseudomonas aurantiaca PB-St2.,  76  (2): [PMID:23402329] [10.1021/np3005166]

Source

Source(1):

• Scientific Literature