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ID: ALA560723
Max Phase: Preclinical
Molecular Formula: C28H26N4
Molecular Weight: 418.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc(N)c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C28H26N4/c1-31(2)24-18-23(29)26-25(21-14-8-4-9-15-21)27(22-16-10-5-11-17-22)32(28(26)30-24)19-20-12-6-3-7-13-20/h3-18H,19H2,1-2H3,(H2,29,30)
Standard InChI Key: RMSIFGOTHNGALZ-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: 418.54 | Molecular Weight (Monoisotopic): 418.2157 | AlogP: 6.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 6.26 | CX LogD: 5.28 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.75 |
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):