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ID: ALA1529609
Max Phase: Preclinical
Molecular Formula: C26H19N3O8S2
Molecular Weight: 565.59
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-125910
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(S(=O)(=O)O)c1
Standard InChI: InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29H,27-28H2,(H,32,33,34)(H,35,36,37)
Standard InChI Key: DKIXYFHAZQQVHO-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Arachidonate 15-lipoxygenase 7108 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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MDA-N 28205 Activities
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SN12C 47755 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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SF-539 44845 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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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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U-251 51189 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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SR 39847 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-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 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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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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MDA-MB-435 38290 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 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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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 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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Dual specificity phosphatase Cdc25A 619 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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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 |
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Properties
| Molecular Weight: 565.59 | Molecular Weight (Monoisotopic): 565.0614 | AlogP: 3.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 206.95 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -3.30 | CX Basic pKa: 3.47 | CX LogP: 2.66 | CX LogD: -0.09 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Lavecchia A, Di Giovanni C, Pesapane A, Montuori N, Ragno P, Martucci NM, Masullo M, De Vendittis E, Novellino E.. (2012) Discovery of new inhibitors of Cdc25B dual specificity phosphatases by structure-based virtual screening., 55 (9): [PMID:22524450] [10.1021/jm201624h] |
| 4. (2010) Compositions and methods for inhibiting g protein signaling, |
Source
Source(3):