| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA150931
Max Phase: Preclinical
Molecular Formula: C13H20N6
Molecular Weight: 260.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=N)N/N=C/c1cccc(C(=N)N)c1
Standard InChI: InChI=1S/C13H20N6/c1-2-3-7-17-13(16)19-18-9-10-5-4-6-11(8-10)12(14)15/h4-6,8-9H,2-3,7H2,1H3,(H3,14,15)(H3,16,17,19)/b18-9+
Standard InChI Key: HVBKORMPIPLPHH-GIJQJNRQSA-N
Associated Targets(Human)
T-24 2342 Activities
Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 Activities
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Diamine oxidase 22 Activities
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Ornithine decarboxylase 167 Activities
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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 |
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Properties
| Molecular Weight: 260.35 | Molecular Weight (Monoisotopic): 260.1749 | AlogP: 1.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.14 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.20 | CX LogP: 1.49 | CX LogD: -2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.23 | Np Likeness Score: -0.74 |
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):