| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392218
Max Phase: Preclinical
Molecular Formula: C15H21N7O3S
Molecular Weight: 379.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(N)CCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H21N7O3S/c16-4-8(17)2-1-3-26-5-9-11(23)12(24)15(25-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,1-3,5,17H2,(H2,18,19,20)/t8?,9-,11-,12-,15-/m1/s1
Standard InChI Key: PCTICNZTQMFWRB-YXYADJKSSA-N
Associated Targets(Human)
S-adenosylmethionine decarboxylase 1 215 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: 379.45 | Molecular Weight (Monoisotopic): 379.1427 | AlogP: -0.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.12 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 6.70 | CX LogP: -1.18 | CX LogD: -1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: 0.48 |
References
| 1. Wu YQ, Lawrence T, Guo JQ, Woster PM. (1993) -cyano-substituted analogoues of decarboxylated S-adenosylmethionine as enzyme activated, irreversible inhibitors of S-adenosylmethionine decarboxylase, 3 (12): [10.1016/S0960-894X(01)80770-8] |
Source
Source(1):