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ID: ALA551867
Max Phase: Preclinical
Molecular Formula: C14H16N4
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1cc(N)c2c3ccccc3n(C)c2n1
Standard InChI: InChI=1S/C14H16N4/c1-17(2)12-8-10(15)13-9-6-4-5-7-11(9)18(3)14(13)16-12/h4-8H,1-3H3,(H2,15,16)
Standard InChI Key: FPMJJEQPQMRTLP-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: 240.31 | Molecular Weight (Monoisotopic): 240.1375 | AlogP: 2.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.08 | 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: 7.30 | CX LogP: 2.34 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.97 |
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):