ID: ALA590067

Max Phase: Preclinical

Molecular Formula: C18H17N3O5

Molecular Weight: 355.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=CC(=O)c2c(CCNC(=O)OCc3ccccc3)n[nH]c2C1=O

Standard InChI:  InChI=1S/C18H17N3O5/c1-25-14-9-13(22)15-12(20-21-16(15)17(14)23)7-8-19-18(24)26-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,19,24)(H,20,21)

Standard InChI Key:  IMIXXYDASULQSE-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: 355.35

Molecular Weight (Monoisotopic): 355.1168

AlogP: 1.79

#Rotatable Bonds: 6

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.95

CX Basic pKa: 0.39

CX LogP: 0.92

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: 0.04

References

1. Berhe S, Slupe A, Luster C, Charlier HA, Warner DL, Zalkow LH, Burgess EM, Enwerem NM, Bakare O..  (2010)  Synthesis of 3-[(N-carboalkoxy)ethylamino]-indazole-dione derivatives and their biological activities on human liver carbonyl reductase.,  18  (1): [PMID:19959367] [10.1016/j.bmc.2009.11.011]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays