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ID: ALA1350237
Max Phase: Preclinical
Molecular Formula: C24H25N7O2
Molecular Weight: 443.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1
Standard InChI: InChI=1S/C24H25N7O2/c1-33-15-7-5-14(6-8-15)13-31-18(32)11-16-19-17(12-25)23(30-9-3-2-4-10-30)28-21(26)20(19)22(27)29-24(16)31/h5-8H,2-4,9-11,13H2,1H3,(H2,26,28)(H2,27,29)
Standard InChI Key: OWWVGOHSYAOXOB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Serine/threonine-protein phosphatase 127 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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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: 443.51 | Molecular Weight (Monoisotopic): 443.2070 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 2.30 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):