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ID: ALA3220044
Max Phase: Preclinical
Molecular Formula: C20H17NO3S
Molecular Weight: 351.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C(C#N)=C/c2cc3ccccc3s2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H17NO3S/c1-22-17-10-14(11-18(23-2)20(17)24-3)15(12-21)9-16-8-13-6-4-5-7-19(13)25-16/h4-11H,1-3H3/b15-9+
Standard InChI Key: XAEOBWGOFADLLO-OQLLNIDSSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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A549 127892 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-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCT-116 91556 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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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 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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SN12C 47755 Activities
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TK-10 45540 Activities
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PC-3 62116 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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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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Tubulin 5180 Activities
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Tubulin beta 167 Activities
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MV4-11 7307 Activities
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Kasumi 1 420 Activities
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MOLM-13 2241 Activities
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THP-1 11052 Activities
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TUR 84 Activities
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Associated Targets(non-human)
LLC-PK1 2135 Activities
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dengue virus type 2 2400 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: 351.43 | Molecular Weight (Monoisotopic): 351.0929 | AlogP: 4.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.48 | 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: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.85 |
References
| 1. Penthala NR, Sonar VN, Horn J, Leggas M, Yadlapalli JS, Crooks PA.. (2013) Synthesis and evaluation of a series of benzothiophene acrylonitrile analogs as anticancer agents., 4 (7): [PMID:23956835] [10.1039/c3md00130j] |
| 2. 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] |
| 3. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA.. (2019) Recent update on anti-dengue drug discovery., 176 [PMID:31128447] [10.1016/j.ejmech.2019.05.010] |
Source
Source(1):