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ID: ALA493718
Max Phase: Preclinical
Molecular Formula: C21H21N5
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C21H21N5/c1-2-26(13-15-8-5-7-14-6-3-4-9-17(14)15)16-10-11-19-18(12-16)20(22)25-21(23)24-19/h3-12H,2,13H2,1H3,(H4,22,23,24,25)
Standard InChI Key: RRDCFLPDCXWHHN-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1239 Activities
Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 350 Activities
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Plasmodium berghei 192651 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: 343.43 | Molecular Weight (Monoisotopic): 343.1797 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 4.22 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.05 |
References
| 1. Gangjee A, Adair OO, Pagley M, Queener SF.. (2008) N9-substituted 2,4-diaminoquinazolines: synthesis and biological evaluation of lipophilic inhibitors of pneumocystis carinii and toxoplasma gondii dihydrofolate reductase., 51 (19): [PMID:18771252] [10.1021/jm800694g] |
| 2. Hansch C, Fukunaga JY, Jow PY.. (1977) Quantitative structure-activity relationships of antimalarial and dihydrofolate reductase inhibition by quinazolines and 5-substituted benzyl-2,4-diaminopyrimidines., 20 (1): [PMID:319234] [10.1021/jm00211a020] |
Source
Source(1):