ID: ALA2171357

Max Phase: Preclinical

Molecular Formula: C16H10N2O4

Molecular Weight: 294.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1

Standard InChI:  InChI=1S/C16H10N2O4/c1-2-12-17-16(22-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)21-11/h3-7H,2H2,1H3

Standard InChI Key:  QTTBVKDJGZXCAD-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: 294.27

Molecular Weight (Monoisotopic): 294.0641

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 86.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.51

References

1. Reichstein A, Vortherms S, Bannwitz S, Tentrop J, Prinz H, Müller K..  (2012)  Synthesis and structure-activity relationships of lapacho analogues. 1. Suppression of human keratinocyte hyperproliferation by 2-substituted naphtho[2,3-b]furan-4,9-diones, activation by enzymatic one- and two-electron reduction, and intracellular generation of superoxide.,  55  (16): [PMID:22845014] [10.1021/jm3009597]

Source

Source(1):

• Scientific Literature