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ID: ALA551000
Max Phase: Preclinical
Molecular Formula: C13H17N3O
Molecular Weight: 231.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc2nc(N3CCCC3)cc(N)c2c1C
Standard InChI: InChI=1S/C13H17N3O/c1-8-9(2)17-13-12(8)10(14)7-11(15-13)16-5-3-4-6-16/h7H,3-6H2,1-2H3,(H2,14,15)
Standard InChI Key: ZYBAYKCGOXYDNJ-UHFFFAOYSA-N
Associated Targets(Human)
5637 630 Activities
MCF7 126967 Activities
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DAN-G 242 Activities
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A-427 643 Activities
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RT-4 268 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: 231.30 | Molecular Weight (Monoisotopic): 231.1372 | AlogP: 2.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.95 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.17 |
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):