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ID: ALA1375903
Max Phase: Preclinical
Molecular Formula: C26H29N5O4S
Molecular Weight: 507.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
Standard InChI: InChI=1S/C26H29N5O4S/c1-15-7-5-6-10-19(15)31(26(35)23-20(27)21(24(28)33)30-36-23)22(16-11-13-18(32)14-12-16)25(34)29-17-8-3-2-4-9-17/h5-7,10-14,17,22,32H,2-4,8-9,27H2,1H3,(H2,28,33)(H,29,34)
Standard InChI Key: NZLQCZRUIUGBQR-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Beta-glucocerebrosidase 14647 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 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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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 507.62 | Molecular Weight (Monoisotopic): 507.1940 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 151.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):