2-[2-[(5-Bromo-furan-2-carbonyl)-amino]-3-(4-bromo-phenyl)-acryloylamino]-propionic acid

ID: ALA361087

Chembl Id: CHEMBL361087

PubChem CID: 6291260

Max Phase: Preclinical

Molecular Formula: C17H14Br2N2O5

Molecular Weight: 486.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O

Standard InChI:  InChI=1S/C17H14Br2N2O5/c1-9(17(24)25)20-15(22)12(8-10-2-4-11(18)5-3-10)21-16(23)13-6-7-14(19)26-13/h2-9H,1H3,(H,20,22)(H,21,23)(H,24,25)/b12-8+

Standard InChI Key:  LMCQTXGETVCEFF-XYOKQWHBSA-N

Alternative Forms

1. Parent:

   

   ALA361087

   2-[2-[(5-Bromo-furan-2-carbonyl)-amino]-3-(4-bromo-phenyl)-acryloylamino]-propionic 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: 486.12

Molecular Weight (Monoisotopic): 483.9269

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 108.64

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.64

CX Basic pKa:

CX LogP: 2.41

CX LogD: -0.92

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.28

References

1. Oh M, Im I, Lee YJ, Kim YH, Yoon JH, Park HG, Higashiyama S, Kim YC, Park WJ..  (2004)  Structure-based virtual screening and biological evaluation of potent and selective ADAM12 inhibitors.,  14  (24): [PMID:15546732] [10.1016/j.bmcl.2004.09.082]

Source

Source(1):

• Scientific Literature