ID: ALA2089157
Max Phase: Preclinical
Molecular Formula: C13H17ClN2O2
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Harmaline Hydrochloride Dihydrate
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O
Standard InChI: InChI=1S/C13H14N2O.ClH.H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;/h3-4,7,15H,5-6H2,1-2H3;1H;1H2
Standard InChI Key: CTXXRFMWLCYUQN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 2.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 1.67 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: 0.72 |
| 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(1):
