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ID: ALA2145213
Max Phase: Preclinical
Molecular Formula: C40H50N4O5
Molecular Weight: 666.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1
Standard InChI: InChI=1S/C40H50N4O5/c1-28-24-44(29(2)27-45)39(46)35-23-33(41-40(47)42-36-19-12-17-32-16-8-9-18-34(32)36)20-21-37(35)49-30(3)13-10-11-22-48-38(28)26-43(4)25-31-14-6-5-7-15-31/h5-9,12,14-21,23,28-30,38,45H,10-11,13,22,24-27H2,1-4H3,(H2,41,42,47)/t28-,29+,30+,38-/m0/s1
Standard InChI Key: NFAXCMDMUUMVRW-SGBCODJCSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
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: 666.86 | Molecular Weight (Monoisotopic): 666.3781 | AlogP: 7.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 8.31 | CX LogP: 6.54 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.18 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):