ID: ALA3233853

Max Phase: Preclinical

Molecular Formula: C15H12N2O4

Molecular Weight: 284.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc2c1Nc1ccccc1N2C(=O)CO

Standard InChI:  InChI=1S/C15H12N2O4/c18-8-13(19)17-11-6-2-1-5-10(11)16-14-9(15(20)21)4-3-7-12(14)17/h1-7,16,18H,8H2,(H,20,21)

Standard InChI Key:  NXXFSEZACTZCGP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 284.27

Molecular Weight (Monoisotopic): 284.0797

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 89.87

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 2.34

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 0.28

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]

Source

Source(1):

• Scientific Literature