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ID: ALA3785531
Max Phase: Preclinical
Molecular Formula: C15H11N3O
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccn1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C15H11N3O/c19-14(9-8-11-5-3-4-10-16-11)15-17-12-6-1-2-7-13(12)18-15/h1-10H,(H,17,18)/b9-8+
Standard InChI Key: KLRYSKMQNHKBRZ-CMDGGOBGSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HepG2 (196354 Activities)
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HCT-116 (91556 Activities)
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TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 Activities)
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Associated Targets(non-human)
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: 249.27 | Molecular Weight (Monoisotopic): 249.0902 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 4.52 | CX LogP: 2.57 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -1.03 |
References
| 1. Wu LT, Jiang Z, Shen JJ, Yi H, Zhan YC, Sha MQ, Wang Z, Xue ST, Li ZR.. (2016) Design, synthesis and biological evaluation of novel benzimidazole-2-substituted phenyl or pyridine propyl ketene derivatives as antitumour agents., 114 [PMID:27017265] [10.1016/j.ejmech.2016.03.029] |
Source
Source(1):