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ID: ALA1818525
Max Phase: Preclinical
Molecular Formula: C23H23NO3S
Molecular Weight: 393.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1
Standard InChI Key: QAINHNNAIDVCEZ-OAQYLSRUSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
Associated Targets(non-human)
Bipolar kinesin KRP-130 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 393.51 | Molecular Weight (Monoisotopic): 393.1399 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.55 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.11 | CX Basic pKa: 9.12 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.08 |
References
| 1. Rodriguez D, Ramesh C, Henson LH, Wilmeth L, Bryant BK, Kadavakollu S, Hirsch R, Montoya J, Howell PR, George JM, Alexander D, Johnson DL, Arterburn JB, Shuster CB.. (2011) Synthesis and characterization of tritylthioethanamine derivatives with potent KSP inhibitory activity., 19 (18): [PMID:21855351] [10.1016/j.bmc.2011.07.054] |
Source
Source(1):