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ID: ALA303429
Max Phase: Preclinical
Molecular Formula: C4H13N3
Molecular Weight: 103.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCNCCN
Standard InChI: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
Standard InChI Key: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase III 753 Activities
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Carbonic anhydrase IV 2163 Activities
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Carbonic anhydrase VA 1168 Activities
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Carbonic anhydrase VB 957 Activities
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Carbonic anhydrase VI 993 Activities
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Carbonic anhydrase VII 2318 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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Carbonic anhydrase XIV 1305 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase kappa 8653 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Matrix metalloproteinase 9 44 Activities
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Carbonic anhydrase XIII 322 Activities
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Carbonic anhydrase 15 173 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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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: 103.17 | Molecular Weight (Monoisotopic): 103.1109 | AlogP: -1.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.07 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.93 | CX LogP: -1.79 | CX LogD: -5.67 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.38 | Np Likeness Score: -0.13 |
References
| 1. Wang X, Choe Y, Craik CS, Ellman JA.. (2002) Design and synthesis of novel inhibitors of gelatinase B., 12 (16): [PMID:12127537] [10.1016/s0960-894x(02)00365-7] |
| 2. Carta F, Temperini C, Innocenti A, Scozzafava A, Kaila K, Supuran CT.. (2010) Polyamines inhibit carbonic anhydrases by anchoring to the zinc-coordinated water molecule., 53 (15): [PMID:20590092] [10.1021/jm1003667] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. Skruber K, Chaplin KJ, Phanstiel O.. (2017) Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors., 60 (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222] |
Source
Source(2):