SID26725822

ID: ALA2007178

Chembl Id: CHEMBL2007178

PubChem CID: 5431119

Max Phase: Preclinical

Molecular Formula: C21H14BrN3O4

Molecular Weight: 452.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2cccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1

Standard InChI:  InChI=1S/C21H14BrN3O4/c22-15-5-8-18-14(10-15)11-19(29-18)20(26)24-23-12-17-2-1-9-25(17)16-6-3-13(4-7-16)21(27)28/h1-12H,(H,24,26)(H,27,28)/b23-12-

Standard InChI Key:  SIFPICQLVICEFD-FMCGGJTJSA-N

Alternative Forms

1. Parent:

   

   ALA2007178

   4-{2-[(5-Bromo-benzofuran-2-carbonyl)-hydrazonomethyl]-pyrrol-1-yl}-benzoic 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: 452.26

Molecular Weight (Monoisotopic): 451.0168

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 96.83

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.64

CX Basic pKa: 0.55

CX LogP: 4.35

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays