| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089165
Max Phase: Preclinical
Molecular Formula: C21H30N6O3
Molecular Weight: 414.51
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Standard InChI: InChI=1S/C21H30N6O3/c1-13(2)8-18(27-20(29)16(22)9-14-6-4-3-5-7-14)21(30)26-17(19(23)28)10-15-11-24-12-25-15/h3-7,11-13,16-18H,8-10,22H2,1-2H3,(H2,23,28)(H,24,25)(H,26,30)(H,27,29)/t16-,17-,18-/m0/s1
Standard InChI Key: VYQOFQQHDAKGAC-BZSNNMDCSA-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: 414.51 | Molecular Weight (Monoisotopic): 414.2379 | AlogP: 0.02 | #Rotatable Bonds: 11 |
| Polar Surface Area: 155.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 7.71 | CX LogP: -0.32 | CX LogD: -0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.10 |
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):