SID500702

ID: ALA1978226

Chembl Id: CHEMBL1978226

PubChem CID: 369532

Max Phase: Preclinical

Molecular Formula: C12H12N2O5

Molecular Weight: 264.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)no1

Standard InChI:  InChI=1S/C12H12N2O5/c1-5-4-8(14-19-5)13-11(15)9-6-2-3-7(18-6)10(9)12(16)17/h2-4,6-7,9-10H,1H3,(H,16,17)(H,13,14,15)

Standard InChI Key:  JOKSNBLJCNUNLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1978226

   3-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

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

Calculated Properties

Molecular Weight: 264.24

Molecular Weight (Monoisotopic): 264.0746

AlogP: 0.58

#Rotatable Bonds: 3

Polar Surface Area: 101.66

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 0.36

CX LogD: -2.84

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays