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ID: ALA1564047
Max Phase: Preclinical
Molecular Formula: C32H27N7O
Molecular Weight: 525.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1
Standard InChI: InChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35)
Standard InChI Key: RSUWMBZBCCMWDG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 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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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Heat shock factor protein 1 5445 Activities
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Inositol monophosphatase 1 16203 Activities
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Beta-lactamase AmpC 62480 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: 525.62 | Molecular Weight (Monoisotopic): 525.2277 | AlogP: 6.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.78 | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):