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ID: ALA85181
Max Phase: Preclinical
Molecular Formula: C12H18N6OS
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(S)=N/N=C/c1cc(CN2CCOCC2)c(N)cn1
Standard InChI: InChI=1S/C12H18N6OS/c13-11-7-15-10(6-16-17-12(14)20)5-9(11)8-18-1-3-19-4-2-18/h5-7H,1-4,8,13H2,(H3,14,17,20)/b16-6+
Standard InChI Key: YJSBDJWAONKLBM-OMCISZLKSA-N
Associated Targets(Human)
Ribonucleoside-diphosphate reductase M2 chain 14 Activities
MDA-N 28205 Activities
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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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HL-60 67320 Activities
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DU-145 51482 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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M14 47487 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 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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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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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 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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NCI-H226 44470 Activities
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HT-29 80576 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Mus musculus 284745 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: 294.38 | Molecular Weight (Monoisotopic): 294.1263 | AlogP: 0.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.75 | CX Basic pKa: 5.75 | CX LogP: -0.16 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.32 | Np Likeness Score: -1.39 |
References
| 1. Liu MC, Lin TS, Cory JG, Cory AH, Sartorelli AC.. (1996) Synthesis and biological activity of 3- and 5-amino derivatives of pyridine-2-carboxaldehyde thiosemicarbazone., 39 (13): [PMID:8691457] [10.1021/jm9600454] |
| 2. PubChem BioAssay data set, |
Source
Source(2):