| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA473134
Max Phase: Preclinical
Molecular Formula: C13H20ClN5O3S
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[S+](C)C)[C@@H](O)[C@H]1O.[Cl-]
Standard InChI: InChI=1S/C13H20N5O3S.ClH/c1-6-17-8-11(14)15-5-16-12(8)18(6)13-10(20)9(19)7(21-13)4-22(2)3;/h5,7,9-10,13,19-20H,4H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1/t7-,9-,10-,13-;/m1./s1
Standard InChI Key: FBACGEDKRWBDKI-AZUPYXJKSA-M
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: 326.40 | Molecular Weight (Monoisotopic): 326.1281 | AlogP: -0.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 4.82 | CX LogP: -1.79 | CX LogD: -1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 0.49 |
References
| 1. McCloskey DE, Bale S, Secrist JA, Tiwari A, Moss TH, Valiyaveettil J, Brooks WH, Guida WC, Pegg AE, Ealick SE.. (2009) New insights into the design of inhibitors of human S-adenosylmethionine decarboxylase: studies of adenine C8 substitution in structural analogues of S-adenosylmethionine., 52 (5): [PMID:19209891] [10.1021/jm801126a] |
Source
Source(1):