ID: ALA3233856

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)/C=C/c1cccc2nc3cccc(C(=O)O)c3nc12

Standard InChI:  InChI=1S/C18H16N2O3/c1-18(2,23)10-9-11-5-3-7-13-15(11)20-16-12(17(21)22)6-4-8-14(16)19-13/h3-10,23H,1-2H3,(H,21,22)/b10-9+

Standard InChI Key:  NJZPIKQNYWPUTK-MDZDMXLPSA-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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 83.31

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.68

CX Basic pKa: 0.78

CX LogP: 3.26

CX LogD: -0.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 0.71

References

1. Heine D, Martin K, Hertweck C..  (2014)  Genomics-guided discovery of endophenazines from Kitasatospora sp. HKI 714.,  77  (4): [PMID:24617951] [10.1021/np400915p]

2. Udumula V, Endres JL, Harper CN, Jaramillo L, Zhong HA, Bayles KW, Conda-Sheridan M..  (2017)  Simple synthesis of endophenazine G and other phenazines and their evaluation as anti-methicillin-resistant Staphylococcus aureus agents.,  125  [PMID:27721155] [10.1016/j.ejmech.2016.09.079]

Source

Source(1):

• Scientific Literature