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ID: ALA3391908
Max Phase: Preclinical
Molecular Formula: C19H35Cl2N7O4
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)NNC(=O)C[N+](C)(C)C)CC(C(=O)NNC(=O)C[N+](C)(C)C)=C(C)N1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C19H33N7O4.2ClH/c1-12-14(18(29)23-21-16(27)10-25(3,4)5)9-15(13(2)20-12)19(30)24-22-17(28)11-26(6,7)8;;/h9-11H2,1-8H3,(H3-2,20,21,22,23,24,27,28,29,30);2*1H
Standard InChI Key: XWIGJILSQIAODP-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 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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A498 42825 Activities
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K562 73714 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-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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TK-10 45540 Activities
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SR 39847 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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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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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 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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IGROV-1 47897 Activities
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SF-295 48000 Activities
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786-0 47912 Activities
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Hs-578T 29457 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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HT-29 80576 Activities
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RXF 393 41971 Activities
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COLO 205 50209 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
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Properties
| Molecular Weight: 425.53 | Molecular Weight (Monoisotopic): 425.2740 | AlogP: -1.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.55 | CX Basic pKa: | CX LogP: -11.64 | CX LogD: -11.27 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):