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ID: ALA2391399
Max Phase: Preclinical
Molecular Formula: C12H12N4O
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nnn3c(=O)cc(C)n3c2cc1C
Standard InChI: InChI=1S/C12H12N4O/c1-7-4-10-11(5-8(7)2)15-9(3)6-12(17)16(15)14-13-10/h4-6H,1-3H3
Standard InChI Key: IVIXLCNJJYDFDM-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
T47D 39041 Activities
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PC-3 62116 Activities
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UO-31 46270 Activities
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IGROV-1 47897 Activities
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SK-MEL-2 46422 Activities
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SNB-75 44215 Activities
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SW-620 52400 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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HOP-92 41141 Activities
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MOLT-4 49676 Activities
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CCRF-CEM 65223 Activities
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Caco-2 12174 Activities
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MCF7 126967 Activities
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NCI-H292 733 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: 228.25 | Molecular Weight (Monoisotopic): 228.1011 | AlogP: 1.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 51.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.89 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -1.41 |
References
| 1. Mingoia F, Di Sano C, Di Blasi F, Fazzari M, Martorana A, Almerico AM, Lauria A.. (2013) Exploring the anticancer potential of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives: the effect on apoptosis induction, cell cycle and proliferation., 64 [PMID:23644217] [10.1016/j.ejmech.2013.03.046] |
Source
Source(1):