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ID: ALA1385576
Max Phase: Preclinical
Molecular Formula: C17H18ClN5O2
Molecular Weight: 323.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccccc12
Standard InChI: InChI=1S/C17H17N5O2.ClH/c18-15-12-4-1-2-5-13(12)19-17(20-15)22-9-7-21(8-10-22)16(23)14-6-3-11-24-14;/h1-6,11H,7-10H2,(H2,18,19,20);1H
Standard InChI Key: HAEUKYJSFFVDNM-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Prenyl protein specific protease 365 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 323.36 | Molecular Weight (Monoisotopic): 323.1382 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.61 | CX LogP: 1.97 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):