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ID: ALA1703753
Max Phase: Preclinical
Molecular Formula: C13H25ClN8O
Molecular Weight: 308.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1.Cl
Standard InChI: InChI=1S/C13H24N8O.ClH/c1-10(12(22)20-7-5-16-6-8-20)21-9-11(18-19-21)3-2-4-17-13(14)15;/h9-10,16H,2-8H2,1H3,(H4,14,15,17);1H/t10-;/m0./s1
Standard InChI Key: JUMGJDZBZJMZTA-PPHPATTJSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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 |
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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: 308.39 | Molecular Weight (Monoisotopic): 308.2073 | AlogP: -1.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.45 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.56 | CX LogP: -1.48 | CX LogD: -4.45 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.33 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):