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ID: ALA562978
Max Phase: Preclinical
Molecular Formula: C18H24N4O2
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(OCC)n1c2ccccc2c2c(N)cc(N(C)C)nc21
Standard InChI: InChI=1S/C18H24N4O2/c1-5-23-18(24-6-2)22-14-10-8-7-9-12(14)16-13(19)11-15(21(3)4)20-17(16)22/h7-11,18H,5-6H2,1-4H3,(H2,19,20)
Standard InChI Key: GTVKGEIREJYVSA-UHFFFAOYSA-N
Associated Targets(Human)
RT-4 268 Activities
5637 630 Activities
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MCF7 126967 Activities
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DAN-G 242 Activities
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A-427 643 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: 328.42 | Molecular Weight (Monoisotopic): 328.1899 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.20 | CX LogP: 3.67 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.68 |
References
| 1. Willemann C, Grünert R, Bednarski PJ, Troschütz R.. (2009) Synthesis and cytotoxic activity of 5,6-heteroaromatically annulated pyridine-2,4-diamines., 17 (13): [PMID:19481463] [10.1016/j.bmc.2009.05.016] |
Source
Source(1):