SID24786245

ID: ALA3197767

Chembl Id: CHEMBL3197767

PubChem CID: 135458990

Max Phase: Preclinical

Molecular Formula: C18H15N3O3

Molecular Weight: 321.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O

Standard InChI:  InChI=1S/C18H15N3O3/c1-21-11-13(7-9-17(21)23)18(24)20-19-10-15-14-5-3-2-4-12(14)6-8-16(15)22/h2-11,22H,1H3,(H,20,24)/b19-10+

Standard InChI Key:  ZOLLBPSTQVLDTB-VXLYETTFSA-N

Alternative Forms

1. Parent:

   

   ALA3197767

   ---

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: 321.34

Molecular Weight (Monoisotopic): 321.1113

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 83.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.57

CX Basic pKa: 1.31

CX LogP: 1.69

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays