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ID: ALA1900850
Max Phase: Preclinical
Molecular Formula: C18H23ClN4O2
Molecular Weight: 362.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1Cl
Standard InChI: InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)/b20-10+
Standard InChI Key: JPPNUBCWRNRWHB-KEBDBYFISA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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H4 (3266 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 362.86 | Molecular Weight (Monoisotopic): 362.1510 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 2.98 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):