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ID: ALA487046
Max Phase: Preclinical
Molecular Formula: C20H18O7
Molecular Weight: 370.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-119910
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
Standard InChI: InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)
Standard InChI Key: CAVIJGGXNIURPI-UHFFFAOYSA-N
Associated Targets(Human)
PH domain leucine-rich repeat-containing protein phosphatase 2 32 Activities
Heat shock 70 kDa protein 1 164 Activities
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Heat shock cognate 71 kDa protein 193 Activities
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|---|
MDA-N 28205 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 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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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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SF-268 49410 Activities
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HCT-116 91556 Activities
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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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HT-29 80576 Activities
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RXF 393 41971 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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HEK293 82097 Activities
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Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 Activities
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Associated Targets(non-human)
Concanavalin-A 12 Activities
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Mus musculus 284745 Activities
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CHO 4503 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 370.36 | Molecular Weight (Monoisotopic): 370.1053 | AlogP: 3.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 128.20 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 2.20 | CX LogP: 2.36 | CX LogD: -1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: 1.05 |
References
| 1. Welch KT, Turner TA, Preast CE.. (2008) Rational design of novel glycomimetics: inhibitors of concanavalin A., 18 (24): [PMID:18990567] [10.1016/j.bmcl.2008.09.095] |
| 2. Sierecki E, Sinko W, McCammon JA, Newton AC.. (2010) Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening., 53 (19): [PMID:20836557] [10.1021/jm100331d] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. (2010) Compositions and methods for inhibiting g protein signaling, |
| 6. 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] |
Source
Source(3):