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ID: ALA1340202
Max Phase: Preclinical
Molecular Formula: C25H25N5O4
Molecular Weight: 459.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1
Standard InChI: InChI=1S/C25H25N5O4/c1-15-12-30(13-16(2)34-15)24-23(28-19-5-3-4-6-20(19)29-24)18(10-26)25(31)27-11-17-7-8-21-22(9-17)33-14-32-21/h3-9,15-16,18H,11-14H2,1-2H3,(H,27,31)
Standard InChI Key: QHNOUQJNDDRBIG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Caspase-1 6235 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 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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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: 459.51 | Molecular Weight (Monoisotopic): 459.1907 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 2.36 | CX LogP: 3.20 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):