| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392141
Max Phase: Preclinical
Molecular Formula: C14H25Cl2N7O3
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl.Cl
Standard InChI: InChI=1S/C14H23N7O3.2ClH/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21;;/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18);2*1H/t8-,10-,11-,14-;;/m1../s1
Standard InChI Key: TXFCOINRUTYUMC-JQCMHQHXSA-N
Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 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: 337.38 | Molecular Weight (Monoisotopic): 337.1862 | AlogP: -1.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 148.57 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 9.87 | CX LogP: -2.12 | CX LogD: -4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 0.53 |
References
| 1. Pankaskie M, Abdel-Monem MM.. (1980) Inhibitors of polyamine biosynthesis. 8. Irreversible inhibition of mammalian S-adenosyl-L-methionine decarboxylase by substrate analogues., 23 (2): [PMID:7359525] [10.1021/jm00176a004] |
Source
Source(1):