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ID: ALA1560685
Max Phase: Preclinical
Molecular Formula: C22H25NO5
Molecular Weight: 383.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1
Standard InChI Key: CLSKRRFGIZCINS-INIZCTEOSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Caspase-1 6235 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cytochrome P450 3A4 53859 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase kappa 8653 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Sclerostin 23 Activities
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Molecule Features
| Natural Product: Yes | 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: 383.44 | Molecular Weight (Monoisotopic): 383.1733 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 2.78 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: 1.29 |
References
| 1. PubChem BioAssay data set, |
| 2. (2014) Boldine derivatives for promoting bone growth, |
Source
Source(2):