| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089158
Max Phase: Preclinical
Molecular Formula: C26H33N5O3
Molecular Weight: 463.58
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C26H33N5O3/c1-16(2)12-23(26(34)30-22(24(28)32)13-17-8-4-3-5-9-17)31-25(33)20(27)14-18-15-29-21-11-7-6-10-19(18)21/h3-11,15-16,20,22-23,29H,12-14,27H2,1-2H3,(H2,28,32)(H,30,34)(H,31,33)/t20-,22-,23-/m0/s1
Standard InChI Key: OPQDGNWZNQPAHR-PMVMPFDFSA-N
Associated Targets(non-human)
Snake venom metalloproteinase Bap1 31 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
|---|
Properties
| Molecular Weight: 463.58 | Molecular Weight (Monoisotopic): 463.2583 | AlogP: 1.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 143.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 7.66 | CX LogP: 2.21 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.00 |
References
| 1. Villalta-Romero F, Gortat A, Herrera AE, Arguedas R, Quesada J, de Melo RL, Calvete JJ, Montero M, Murillo R, Rucavado A, Gutiérrez JM, Pérez-Payá E.. (2012) Identification of new snake venom metalloproteinase inhibitors using compound screening and rational Peptide design., 3 (7): [PMID:24900507] [10.1021/ml300068r] |
Source
Source(1):