SID49673275

ID: ALA1454680

Chembl Id: CHEMBL1454680

PubChem CID: 135810472

Max Phase: Preclinical

Molecular Formula: C19H17BrN2O4

Molecular Weight: 417.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O

Standard InChI:  InChI=1S/C19H17BrN2O4/c1-11-15(7-12-8-16(25-2)18(23)17(9-12)26-3)19(24)22(21-11)14-6-4-5-13(20)10-14/h4-10,23H,1-3H3/b15-7+

Standard InChI Key:  IVIHPZLBUDTFNS-VIZOYTHASA-N

Alternative Forms

1. Parent:

   

   ALA1454680

   ---

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: 417.26

Molecular Weight (Monoisotopic): 416.0372

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 71.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays