2-(4-bromobenzamido)-5-phenylthiophene-3-carboxylic acid

Names and Identifiers

Canonical SMILES: O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(Br)cc1

Standard InChI: InChI=1S/C18H12BrNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-14(18(22)23)10-15(24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23)

Standard InChI Key: AEFZMCPTOFIIDT-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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   -4.0234  -11.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1325   -8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -8.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9123   -8.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -7.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8801  -10.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691  -11.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382  -12.3268    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  7  8  1  0
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  3  4  2  0
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 16 17  2  0
 17 12  1  0
  4  5  1  0
  7 18  1  0
  2  3  1  0
 11 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10 11  1  0
 18 22  1  0
 22  5  1  0
 11  7  2  0
 22 23  2  0
  5  6  2  0
  2 24  1  0
M  END

Alternative Forms

Parent:

ALA1668293
2-(4-Bromobenzamido)-5-phenylthiophene-3-carboxylic acid

Associated Targets(Human)

ERO1A Tbio ERO1-like protein alpha (22 Activities)

Discover Target: ERO1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 402.27	Molecular Weight (Monoisotopic): 400.9721	AlogP: 5.13	#Rotatable Bonds: 4
Polar Surface Area: 66.40	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.76	CX Basic pKa: ┄	CX LogP: 5.73	CX LogD: 2.45
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.64	Np Likeness Score: -1.20

References

1. Chu Y, Chen X, Yang Y, Tang Y.. (2011) Identification of small molecular inhibitors for Ero1p by structure-based virtual screening., 21 (4): [PMID:21269829] [10.1016/j.bmcl.2010.12.129]

Source

Source(1):

Scientific Literature