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ID: ALA1714335
Max Phase: Preclinical
Molecular Formula: C40H26Cl4O8S6
Molecular Weight: 968.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
Standard InChI: InChI=1S/C40H26Cl4O8S6/c1-19-7-3-5-9-21(19)27-15-29(55-53-27)39(37(49)23-11-13-25(35(43)33(23)41)51-17-31(45)46)57-58-40(30-16-28(54-56-30)22-10-6-4-8-20(22)2)38(50)24-12-14-26(36(44)34(24)42)52-18-32(47)48/h3-16H,17-18H2,1-2H3,(H,45,46)(H,47,48)/b39-29+,40-30+
Standard InChI Key: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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|---|
Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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|---|
Regulator of G-protein signaling 4 13867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase kappa 8653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
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SN12C 47755 Activities
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MDA-N 28205 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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HOP-92 41141 Activities
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|---|
UO-31 46270 Activities
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|---|
HL-60 67320 Activities
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|---|
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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HOP-62 47048 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OVCAR-8 47708 Activities
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|---|
U-251 51189 Activities
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OVCAR-5 45555 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 73002 Activities
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|---|
SNB-19 46794 Activities
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|---|
DMS-273 14108 Activities
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|---|
SR 39847 Activities
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|---|
TK-10 45540 Activities
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|---|
M19-MEL 15326 Activities
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SW-620 52400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KM12 47707 Activities
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NCI-H522 44358 Activities
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NCI-H322M 45589 Activities
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M14 47487 Activities
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|---|
XF498 12972 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RPMI-8226 44974 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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|---|
KM-20L2 14967 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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DMS-114 15429 Activities
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|---|
SK-OV-3 52876 Activities
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LXFL 529 14112 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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|---|
RXF 631 11415 Activities
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SNB-78 14240 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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|---|
HT-29 80576 Activities
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|---|
NCI-H226 44470 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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HOP-18 11577 Activities
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|---|
Sentrin-specific protease 8 1687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rac GTPase-activating protein 1 2057 Activities
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|---|
Small ubiquitin-related modifier 1 633 Activities
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|---|
Glutaminase kidney isoform, mitochondrial 16997 Activities
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|---|
Small ubiquitin-related modifier 2 88 Activities
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|---|
Glucagon-like peptide 1 receptor 111429 Activities
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|---|
Werner syndrome ATP-dependent helicase 8824 Activities
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|---|
Fatty acid synthase 3390 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase 14 1592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone-lysine N-methyltransferase NSD2 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rap guanine nucleotide exchange factor 4 11476 Activities
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|---|
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
ORF 73 309 Activities
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Nonstructural protein 1 33327 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dengue virus type 2 NS3 protein 2214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphoglycerate kinase, glycosomal 2184 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: 968.85 | Molecular Weight (Monoisotopic): 965.8706 | AlogP: 13.59 | #Rotatable Bonds: 15 |
| Polar Surface Area: 127.20 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.48 | CX Basic pKa: | CX LogP: 10.55 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: -0.15 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):