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ID: ALA1929509
Max Phase: Preclinical
Molecular Formula: C10H7N3OS
Molecular Weight: 217.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CN2N=C(c3ccccc3)SC2=N1
Standard InChI: InChI=1S/C10H7N3OS/c14-8-6-13-10(11-8)15-9(12-13)7-4-2-1-3-5-7/h1-5H,6H2
Standard InChI Key: SGPBUDHSAXTYMP-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H522 44358 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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NSCLC 640 Activities
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Melanoma cell 242 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: 217.25 | Molecular Weight (Monoisotopic): 217.0310 | AlogP: 1.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 0.09 | CX LogP: 1.58 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.11 |
References
| 1. Taher AT, Georgey HH, El-Subbagh HI.. (2012) Novel 1,3,4-heterodiazole analogues: synthesis and in-vitro antitumor activity., 47 [PMID:22119151] [10.1016/j.ejmech.2011.11.013] |
Source
Source(1):