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2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid

ID: ALA33352

Chembl Id: CHEMBL33352

PubChem CID: 10465893

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)C(Cc1ccccc1)c1c[nH]cn1

Standard InChI: InChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)

Standard InChI Key: SDEFAJDBJOMGJE-UHFFFAOYSA-N

CPB2 Tchem Carboxypeptidase B2 isoform A (351 Activities)

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

CPA1 Tchem Carboxypeptidase A1 (146 Activities)

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

CPM Tchem Carboxypeptidase M (13 Activities)

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

CPA1 Carboxypeptidase A1 (174 Activities)

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

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

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

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

Molecular Weight: 216.24	Molecular Weight (Monoisotopic): 216.0899	AlogP: 1.82	#Rotatable Bonds: 4
Polar Surface Area: 65.98	Molecular Species: ACID	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.91	CX Basic pKa: 6.53	CX LogP: 0.75	CX LogD: -0.16
Aromatic Rings: 2	Heavy Atoms: 16	QED Weighted: 0.82	Np Likeness Score: -0.06

1. Han MS, Kim DH.. (2001) Effect of zinc ion on the inhibition of carboxypeptidase A by imidazole-bearing substrate analogues., 11 (11): [PMID:11378369] [10.1016/s0960-894x(01)00226-8]
2. Park JI, Kim DH.. (2001) 2-Benzyl-3,4-iminobutanoic acid as inhibitor of carboxypeptidase A., 11 (22): [PMID:11677137] [10.1016/s0960-894x(01)00592-3]
3. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538] [10.1021/jm034141y]

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