| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089170
Max Phase: Preclinical
Molecular Formula: C24H32N4O4
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C24H32N4O4/c1-16(2)13-20(26-22(29)19(25)14-17-9-5-3-6-10-17)23(30)27-21(24(31)28-32)15-18-11-7-4-8-12-18/h3-12,16,19-21,32H,13-15,25H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/t19-,20-,21-/m0/s1
Standard InChI Key: PDCBRTORNXRNSI-ACRUOGEOSA-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: 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 |
|---|
Properties
| Molecular Weight: 440.54 | Molecular Weight (Monoisotopic): 440.2424 | AlogP: 1.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 7.67 | CX LogP: 1.85 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: 0.13 |
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):