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ID: ALA33352
Max Phase: Preclinical
Molecular Formula: C12H12N2O2
Molecular Weight: 216.24
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
Carboxypeptidase B2 isoform A 351 Activities
Carboxypeptidase A1 146 Activities
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Carboxypeptidase M 13 Activities
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Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(1):