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ID: ALA561790
Max Phase: Preclinical
Molecular Formula: C21H22N4O
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2c3ccccc3c3c(N)cc(N(C)C)nc32)cc1
Standard InChI: InChI=1S/C21H22N4O/c1-24(2)19-12-17(22)20-16-6-4-5-7-18(16)25(21(20)23-19)13-14-8-10-15(26-3)11-9-14/h4-12H,13H2,1-3H3,(H2,22,23)
Standard InChI Key: UOJCHWLFWLUAPU-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: 346.43 | Molecular Weight (Monoisotopic): 346.1794 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.22 | CX LogP: 3.90 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.98 |
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):