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ID: ALA401844
Max Phase: Preclinical
Molecular Formula: C21H8Cl12O5S
Molecular Weight: 797.79
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-270718
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
Standard InChI: InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
Standard InChI Key: QCIIYEDWVXHYTF-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
Adenylate cyclase type 10 96 Activities
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Adenylate cyclase 52 Activities
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Adenylate cyclase type II 148 Activities
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Brain adenylate cyclase 1 372 Activities
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Adenylate cyclase type IX 3 Activities
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Adenylate cyclase type V 137 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
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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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NCI/ADR-RES 33767 Activities
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HOP-62 47048 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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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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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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HCC 2998 41480 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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MCF7 126967 Activities
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PC-3 62116 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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CAKI-1 44928 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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SF-295 48000 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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Associated Targets(non-human)
Adenylate cyclase 6 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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: 797.79 | Molecular Weight (Monoisotopic): 791.6355 | AlogP: 8.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.18 | CX Basic pKa: | CX LogP: 7.78 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: 0.17 |
References
| 1. Liu F, You QD, Chen YD.. (2007) Pharmacophore identification of KSP inhibitors., 17 (3): [PMID:17095225] [10.1016/j.bmcl.2006.10.083] |
| 2. Schlicker C, Rauch A, Hess KC, Kachholz B, Levin LR, Buck J, Steegborn C.. (2008) Structure-based development of novel adenylyl cyclase inhibitors., 51 (15): [PMID:18630896] [10.1021/jm800481q] |
| 3. Turk S, Kovac A, Boniface A, Bostock JM, Chopra I, Blanot D, Gobec S.. (2009) Discovery of new inhibitors of the bacterial peptidoglycan biosynthesis enzymes MurD and MurF by structure-based virtual screening., 17 (5): [PMID:19223185] [10.1016/j.bmc.2009.01.052] |
| 4. PubChem BioAssay data set, |
Source
Source(2):