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ID: ALA1531065
Max Phase: Preclinical
Molecular Formula: C21H21NO6
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2oc(C(=O)OCC(=O)NCc3ccccc3OC)c(C)c2c1
Standard InChI: InChI=1S/C21H21NO6/c1-13-16-10-15(25-2)8-9-18(16)28-20(13)21(24)27-12-19(23)22-11-14-6-4-5-7-17(14)26-3/h4-10H,11-12H2,1-3H3,(H,22,23)
Standard InChI Key: CRYCPJOEPBZGDD-UHFFFAOYSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Trace amine-associated receptor 1 1397 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
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Mechanisms of Action
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Properties
| Molecular Weight: 383.40 | Molecular Weight (Monoisotopic): 383.1369 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):