| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA151001
Max Phase: Preclinical
Molecular Formula: C15H17N11
Molecular Weight: 351.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N/N=C/c1cccc(C(=N)N)n1)N/N=C/c1cccc(C(=N)N)n1
Standard InChI: InChI=1S/C15H17N11/c16-13(17)11-5-1-3-9(23-11)7-21-25-15(20)26-22-8-10-4-2-6-12(24-10)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H3,20,25,26)/b21-7+,22-8+
Standard InChI Key: KWNCZAHKNLRNOR-KVJLFNRQSA-N
Associated Targets(Human)
T-24 2342 Activities
Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Diamine oxidase 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ornithine decarboxylase 167 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: 351.38 | Molecular Weight (Monoisotopic): 351.1668 | AlogP: -0.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 198.15 | Molecular Species: BASE | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 0.70 | CX LogD: -1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -0.65 |
References
| 1. Stanek J, Caravatti G, Capraro HG, Furet P, Mett H, Schneider P, Regenass U.. (1993) S-adenosylmethionine decarboxylase inhibitors: new aryl and heteroaryl analogues of methylglyoxal bis(guanylhydrazone)., 36 (1): [PMID:8421290] [10.1021/jm00053a007] |
Source
Source(1):