SID56317597

ID: ALA1515286

Chembl Id: CHEMBL1515286

PubChem CID: 24979941

Max Phase: Preclinical

Molecular Formula: C21H18N2O6

Molecular Weight: 394.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(C(N)=O)cc1

Standard InChI:  InChI=1S/C21H18N2O6/c1-11(20(27)23-13-8-6-12(7-9-13)19(22)26)29-21(28)16-10-17(24)14-4-2-3-5-15(14)18(16)25/h2-11,24-25H,1H3,(H2,22,26)(H,23,27)

Standard InChI Key:  KBLJJKCBSFLRHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1515286

   [1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

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: 394.38

Molecular Weight (Monoisotopic): 394.1165

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 138.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays