| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA433513
Max Phase: Preclinical
Molecular Formula: C12H12N6
Molecular Weight: 240.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1cc(-c2ccnc(C(=N)N)c2)ccn1
Standard InChI: InChI=1S/C12H12N6/c13-11(14)9-5-7(1-3-17-9)8-2-4-18-10(6-8)12(15)16/h1-6H,(H3,13,14)(H3,15,16)
Standard InChI Key: YYMQJGIRGGDLAL-UHFFFAOYSA-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: 240.27 | Molecular Weight (Monoisotopic): 240.1123 | AlogP: 0.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: -0.20 | CX LogD: -2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -0.28 |
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):