ID: ALA21408
Chembl Id: CHEMBL21408
Cas Number: 18588-50-6
PubChem CID: 72565
Max Phase: Preclinical
Molecular Formula: C11H12N4
Molecular Weight: 200.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(N)nc(N)c1-c1ccccc1
Standard InChI: InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)
Standard InChI Key: RBOOBZAJMOATAV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 200.25 | Molecular Weight (Monoisotopic): 200.1062 | AlogP: 1.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.94 | CX LogP: 1.44 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.53 |
| 1. Tarnchompoo B, Sirichaiwat C, Phupong W, Intaraudom C, Sirawaraporn W, Kamchonwongpaisan S, Vanichtanankul J, Thebtaranonth Y, Yuthavong Y.. (2002) Development of 2,4-diaminopyrimidines as antimalarials based on inhibition of the S108N and C59R+S108N mutants of dihydrofolate reductase from pyrimethamine-resistant Plasmodium falciparum., 45 (6): [PMID:11881993] [10.1021/jm010131q] |
| 2. Parenti MD, Pacchioni S, Ferrari AM, Rastelli G.. (2004) Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach., 47 (17): [PMID:15293997] [10.1021/jm040769c] |
| 3. El-Hamamsy MH, Smith AW, Thompson AS, Threadgill MD.. (2007) Structure-based design, synthesis and preliminary evaluation of selective inhibitors of dihydrofolate reductase from Mycobacterium tuberculosis., 15 (13): [PMID:17451962] [10.1016/j.bmc.2007.04.011] |
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