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ID: ALA1967787
Max Phase: Preclinical
Molecular Formula: C20H18O5
Molecular Weight: 338.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCCCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12
Standard InChI: InChI=1S/C20H18O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h5-10,13-14,21H,1-4H2,(H,23,24)
Standard InChI Key: HXOZFLYYEKBTMP-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
MDA-N 28205 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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Hs-578T 29457 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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RXF 393 41971 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 71 Activities
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Dual specificity phosphatase Cdc25A 619 Activities
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Dual specificity phosphatase Cdc25C 295 Activities
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Dual specificity phosphatase Cdc25B 1099 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: 338.36 | Molecular Weight (Monoisotopic): 338.1154 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 2.90 | CX LogP: 2.73 | CX LogD: -1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.96 |
References
| 1. PubChem BioAssay data set, |
| 2. (2010) Compositions and methods for inhibiting g protein signaling, |
| 3. Li J, Ge Y, Huang JX, Strømgaard K, Zhang X, Xiong XF.. (2020) Heterotrimeric G Proteins as Therapeutic Targets in Drug Discovery., 63 (10): [PMID:31841625] [10.1021/acs.jmedchem.9b01452] |
| 4. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P.. (2020) Medicinal chemistry insights into novel CDC25 inhibitors., 201 [PMID:32603979] [10.1016/j.ejmech.2020.112374] |
Source
Source(3):