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ID: ALA1736406
Max Phase: Preclinical
Molecular Formula: C30H37N7O3
Molecular Weight: 543.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
Standard InChI: InChI=1S/C30H37N7O3/c1-35-15-12-23(13-16-35)32-29(39)22-9-10-24(26(19-22)40-3)33-30-31-20-25-28(34-30)37(18-14-27(38)36(25)2)17-11-21-7-5-4-6-8-21/h4-10,19-20,23H,11-18H2,1-3H3,(H,32,39)(H,31,33,34)
Standard InChI Key: KIBCRDRZLAOAAV-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 543.67 | Molecular Weight (Monoisotopic): 543.2958 | AlogP: 3.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.93 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 8.57 | CX LogP: 2.87 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.45 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):