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ID: ALA1598251
Max Phase: Preclinical
Molecular Formula: C28H26N6O2
Molecular Weight: 478.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
Standard InChI: InChI=1S/C28H26N6O2/c1-5-36-16-10-17-15(2)12-27(3,4)34-23(17)18(11-16)28(26(34)35)19(13-29)24(31)33-22-9-7-6-8-21(22)32-25(33)20(28)14-30/h6-11,15,32H,5,12,31H2,1-4H3
Standard InChI Key: HLAKLRLRVLQHCS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HepG2 196354 Activities
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Geminin 128009 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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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Scavenger receptor class B member 1 349 Activities
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CHO 4503 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: 478.56 | Molecular Weight (Monoisotopic): 478.2117 | AlogP: 4.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 118.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.57 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.66 | Np Likeness Score: -0.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):