ID: ALA4476665

Max Phase: Preclinical

Molecular Formula: C8H8N2O3

Molecular Weight: 180.16

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(NC(=O)C(=O)O)cc1

Standard InChI:  InChI=1S/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)

Standard InChI Key:  HVAINFDIRWAPQM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 180.16

Molecular Weight (Monoisotopic): 180.0535

AlogP: 0.29

#Rotatable Bonds: 1

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.59

CX Basic pKa: 3.93

CX LogP: -0.78

CX LogD: -3.14

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.43

Np Likeness Score: -0.73

References

1. Kyriakou E, Schmidt S, Dodd GT, Pfuhlmann K, Simonds SE, Lenhart D, Geerlof A, Schriever SC, De Angelis M, Schramm KW, Plettenburg O, Cowley MA, Tiganis T, Tschöp MH, Pfluger PT, Sattler M, Messias AC..  (2018)  Celastrol Promotes Weight Loss in Diet-Induced Obesity by Inhibiting the Protein Tyrosine Phosphatases PTP1B and TCPTP in the Hypothalamus.,  61  (24): [PMID:30525586] [10.1021/acs.jmedchem.8b01224]

Source

Source(1):

• Scientific Literature