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ID: ALA1503376
Max Phase: Preclinical
Molecular Formula: C29H29N3O5
Molecular Weight: 499.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C29H29N3O5/c1-34-26-16-19(17-27(35-2)28(26)36-3)24-18-21(20-8-4-5-9-22(20)30-24)29(33)31-23-10-6-7-11-25(23)32-12-14-37-15-13-32/h4-11,16-18H,12-15H2,1-3H3,(H,31,33)
Standard InChI Key: DLZBWWCRAZDVGG-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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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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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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H9c2 3506 Activities
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Voltage-gated potassium channel subunit Kv7.2 268 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: 499.57 | Molecular Weight (Monoisotopic): 499.2107 | AlogP: 5.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.05 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):