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ID: ALA266228
Max Phase: Preclinical
Molecular Formula: C48H56N6O8S2
Molecular Weight: 718.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
Standard InChI: InChI=1S/C46H48N6O2.2CH4O3S/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;2*1-5(2,3)4/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H3,(H,2,3,4)
Standard InChI Key: MMJHHMWONHLFTF-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
MDA-N 28205 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 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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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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U-251 51189 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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DMS-273 14108 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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SR 39847 Activities
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M19-MEL 15326 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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XF498 12972 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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A549 127892 Activities
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KM-20L2 14967 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 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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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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DMS-114 15429 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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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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SNB-78 14240 Activities
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UACC-257 46019 Activities
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786-0 47912 Activities
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DLD-1 17511 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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HOP-18 11577 Activities
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SN12K1 1050 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Mus musculus 284745 Activities
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Escherichia coli 133304 Activities
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P388 20296 Activities
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P388/ADR 1216 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: 718.95 | Molecular Weight (Monoisotopic): 718.3984 | AlogP: 7.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.72 | CX LogP: -1.52 | CX LogD: -2.14 |
| Aromatic Rings: 8 | Heavy Atoms: 54 | QED Weighted: 0.15 | Np Likeness Score: 0.00 |
References
| 1. Léon P, Garbay-Jaureguiberry C, Lambert B, Le Pecq JB, Roques BP.. (1988) Asymmetrical bisintercalators as potential antitumor agents., 31 (5): [PMID:3283364] [10.1021/jm00400a023] |
| 2. PubChem BioAssay data set, |
Source
Source(2):