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ID: ALA1706919
Max Phase: Preclinical
Molecular Formula: C29H31NO5S
Molecular Weight: 505.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1
Standard InChI: InChI=1S/C29H31NO5S/c1-31-23-8-9-27-26(19-23)28(29(36-27)21-16-24(32-2)18-25(17-21)33-3)20-4-6-22(7-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,16-19H,10-15H2,1-3H3
Standard InChI Key: IYMNTEAJVFVBIO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
T-complex protein 1 subunit beta 5007 Activities
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Multidrug resistance protein CDR1 48 Activities
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Multidrug resistance protein CDR2 47 Activities
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Benomyl/methotrexate resistance protein 37 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 505.64 | Molecular Weight (Monoisotopic): 505.1923 | AlogP: 5.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.62 | CX LogP: 5.31 | CX LogD: 5.24 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):