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ID: ALA4299152
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O3S
Molecular Weight: 352.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@]1(O)C[C@@]34C[C@H](N2)SC4=CC1=O.[Cl-]
Standard InChI: InChI=1S/C18H13N3O3S.ClH/c22-8-3-9-17-4-10(25-9)20-14-12(17)15-11-7(5-19-13(11)16(14)23)1-2-21(15)18(8,24)6-17;/h3,5,10,24H,1-2,4,6H2,(H,19,20,23);1H/t10-,17?,18-;/m1./s1
Standard InChI Key: VVCRENDCBPKIRI-INELRIDNSA-N
Associated Targets(Human)
SN12C 47755 Activities
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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SK-MEL-5 47095 Activities
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SF-539 44845 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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SNB-19 46794 Activities
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DMS-273 14108 Activities
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M19-MEL 15326 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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NCI-H322M 45589 Activities
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XF498 12972 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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SK-MEL-2 46422 Activities
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KM-20L2 14967 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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MCF7 126967 Activities
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SK-OV-3 52876 Activities
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DMS-114 15429 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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SF-295 48000 Activities
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IGROV-1 47897 Activities
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UACC-257 46019 Activities
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SNB-78 14240 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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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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HOP-18 11577 Activities
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SN12K1 1050 Activities
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Associated Targets(non-human)
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: 352.40 | Molecular Weight (Monoisotopic): 352.0750 | AlogP: 0.43 | #Rotatable Bonds: 0 |
| Polar Surface Area: 85.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: -3.68 | CX LogD: -3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 2.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):