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ID: ALA1818527
Max Phase: Preclinical
Molecular Formula: C23H25NO2S
Molecular Weight: 379.53
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-747880
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(C(SC[C@H](N)CO)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m1/s1
Standard InChI Key: WKYHDWRETJHQFE-OAQYLSRUSA-N
Associated Targets(Human)
HeLa 62764 Activities
Kinesin-like protein KIF2C 17 Activities
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Centromere-associated protein E 102 Activities
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Chromosome-associated kinesin KIF4A 56 Activities
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Kinesin-like protein 1 1720 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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Associated Targets(non-human)
Bipolar kinesin KRP-130 7 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: 379.53 | Molecular Weight (Monoisotopic): 379.1606 | AlogP: 4.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.48 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 4.22 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -0.12 |
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):