| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089171
Max Phase: Preclinical
Molecular Formula: C24H32N4O5
Molecular Weight: 456.54
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](Cc1ccc(O)cc1)C(=O)NO
Standard InChI: InChI=1S/C24H32N4O5/c1-15(2)12-20(26-22(30)19(25)13-16-6-4-3-5-7-16)23(31)27-21(24(32)28-33)14-17-8-10-18(29)11-9-17/h3-11,15,19-21,29,33H,12-14,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
Standard InChI Key: NMHCQKUAHBPADP-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: 456.54 | Molecular Weight (Monoisotopic): 456.2373 | AlogP: 1.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 153.78 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.65 | CX Basic pKa: 9.58 | CX LogP: 1.54 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 0.25 |
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):