| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228405
Max Phase: Preclinical
Molecular Formula: C5H9IN2S
Molecular Weight: 128.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=N)sn1C.I
Standard InChI: InChI=1S/C5H8N2S.HI/c1-4-3-5(6)8-7(4)2;/h3,6H,1-2H3;1H
Standard InChI Key: YGMNBKJZSPCVNB-UHFFFAOYSA-N
Associated Targets(Human)
INMT Tchem Indolethylamine N-methyltransferase (111 Activities)
Associated Targets(non-human)
INMT Indolethylamine N-methyltransferase (82 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 128.20 | Molecular Weight (Monoisotopic): 128.0408 | AlogP: 0.87 | #Rotatable Bonds: 0 |
| Polar Surface Area: 28.78 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.32 | CX LogP: 0.52 | CX LogD: -2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.54 | Np Likeness Score: -0.63 |
References
| 1. Rokach J, Hamel P, Hunter NR, Reader G, Rooney CS, Anderson PS, Cragoe EJ, Mandel LR.. (1979) Cyclic amidine inhibitors of indolamine N-methyltransferase., 22 (3): [PMID:423205] [10.1021/jm00189a004] |
Source
Source(1):