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ID: ALA3409058
Max Phase: Preclinical
Molecular Formula: C18H14N2O2S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(/C(C#N)=C/c2nc3ccccc3s2)c1
Standard InChI: InChI=1S/C18H14N2O2S/c1-21-14-7-12(8-15(10-14)22-2)13(11-19)9-18-20-16-5-3-4-6-17(16)23-18/h3-10H,1-2H3/b13-9+
Standard InChI Key: LFJUEJMYXUECJX-UKTHLTGXSA-N
Associated Targets(Human)
SN12C 47755 Activities
TK-10 45540 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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MV4-11 7307 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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HT-29 80576 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 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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MDA-MB-435 38290 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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IGROV-1 47897 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 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: 322.39 | Molecular Weight (Monoisotopic): 322.0776 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.93 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.42 |
References
| 1. Penthala NR, Zong H, Ketkar A, Madadi NR, Janganati V, Eoff RL, Guzman ML, Crooks PA.. (2015) Synthesis, anticancer activity and molecular docking studies on a series of heterocyclic trans-cyanocombretastatin analogues as antitubulin agents., 92 [PMID:25557492] [10.1016/j.ejmech.2014.12.050] |
Source
Source(1):