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ID: ALA2007512
Max Phase: Preclinical
Molecular Formula: C13H12N6
Molecular Weight: 252.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc2ccccc2[nH]1)c1cnccn1
Standard InChI: InChI=1S/C13H12N6/c1-9(12-8-14-6-7-15-12)18-19-13-16-10-4-2-3-5-11(10)17-13/h2-8H,1H3,(H2,16,17,19)/b18-9+
Standard InChI Key: NPJNZRCBNBIANC-GIJQJNRQSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 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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Malme-3M 44254 Activities
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K562 73714 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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NCI/ADR-RES 33767 Activities
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U-251 51189 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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M14 47487 Activities
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KM12 47707 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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PC-3 62116 Activities
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T47D 39041 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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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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CCRF-CEM 65223 Activities
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UACC-257 46019 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: 252.28 | Molecular Weight (Monoisotopic): 252.1123 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 5.54 | CX LogP: 1.57 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):