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ID: ALA4289285
Max Phase: Preclinical
Molecular Formula: C18H20N6O
Molecular Weight: 336.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ncnc3c2ncc(=O)n3Cc2ccccc2)CC1
Standard InChI: InChI=1S/C18H20N6O/c1-22-7-9-23(10-8-22)17-16-18(21-13-20-17)24(15(25)11-19-16)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3
Standard InChI Key: ILZLKYVZYDYBNZ-UHFFFAOYSA-N
Associated Targets(Human)
MKN-45 2102 Activities
MGC-803 6426 Activities
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ECa-109 cell line 1254 Activities
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NCI-H1650 1118 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: 336.40 | Molecular Weight (Monoisotopic): 336.1699 | AlogP: 0.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.93 | CX LogP: 2.07 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.32 |
References
| 1. Li ZH, Zhao TQ, Liu XQ, Zhao B, Wang C, Geng PF, Cao YQ, Fu DJ, Jiang LP, Yu B, Liu HM.. (2018) Synthesis and preliminary antiproliferative activity of new pteridin-7(8H)-one derivatives., 143 [PMID:29113745] [10.1016/j.ejmech.2017.10.037] |
Source
Source(1):