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ID: ALA1510964
Max Phase: Preclinical
Molecular Formula: C27H26N4O
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2
Standard InChI: InChI=1S/C27H26N4O/c28-19-24-22-13-7-8-14-23(22)25(20-9-3-1-4-10-20)29-26(24)30-15-17-31(18-16-30)27(32)21-11-5-2-6-12-21/h1-6,9-12H,7-8,13-18H2
Standard InChI Key: VKFKKVREXJDUAG-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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C-C chemokine receptor type 6 388 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Ferritin light chain 43324 Activities
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Beta-galactosidase 1278 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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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: 422.53 | Molecular Weight (Monoisotopic): 422.2107 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):