SID4250548

ID: ALA2003304

Chembl Id: CHEMBL2003304

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23

Standard InChI:  InChI=1S/C19H16N2O2/c1-3-20-17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10,22H,3H2,1-2H3/b20-17-

Standard InChI Key:  MXWNAKAKRLXDQK-JZJYNLBNSA-N

Alternative Forms

1. Parent:

   

   ALA2003304

   ---

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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 52.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.05

CX Basic pKa: 3.33

CX LogP: 3.08

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays