| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089160
Max Phase: Preclinical
Molecular Formula: C23H36N8O3
Molecular Weight: 472.59
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](CCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C23H36N8O3/c1-13(2)10-19(22(34)30-18(20(25)32)8-5-9-28-23(26)27)31-21(33)16(24)11-14-12-29-17-7-4-3-6-15(14)17/h3-4,6-7,12-13,16,18-19,29H,5,8-11,24H2,1-2H3,(H2,25,32)(H,30,34)(H,31,33)(H4,26,27,28)/t16-,18-,19-/m0/s1
Standard InChI Key: DPOZHHGPZLEIRR-WDSOQIARSA-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: 472.59 | Molecular Weight (Monoisotopic): 472.2910 | AlogP: -0.20 | #Rotatable Bonds: 13 |
| Polar Surface Area: 205.00 | Molecular Species: BASE | HBA: 5 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 11.90 | CX LogP: -0.74 | CX LogD: -3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: 0.19 |
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):