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ID: ALA2145349
Max Phase: Preclinical
Molecular Formula: C29H34N2O5S
Molecular Weight: 522.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O
Standard InChI: InChI=1S/C29H34N2O5S/c1-22(24-11-6-3-7-12-24)31-18-27(21-35-20-23-9-4-2-5-10-23)36-28-17-25(14-15-29(28)37(31,33)34)30-16-8-13-26(30)19-32/h2-7,9-12,14-15,17,22,26-27,32H,8,13,16,18-21H2,1H3/t22-,26+,27-/m0/s1
Standard InChI Key: MCGREOMKUHVQQT-FDJWOJMMSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Parathyroid hormone receptor 47172 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: 522.67 | Molecular Weight (Monoisotopic): 522.2188 | AlogP: 4.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):