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ID: ALA523004
Max Phase: Preclinical
Molecular Formula: C21H27N5O2
Molecular Weight: 381.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C21H27N5O2/c1-4-5-10-26(13-14-11-16(27-2)7-9-19(14)28-3)15-6-8-18-17(12-15)20(22)25-21(23)24-18/h6-9,11-12H,4-5,10,13H2,1-3H3,(H4,22,23,24,25)
Standard InChI Key: YVRSSTXQDABQOK-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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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: 381.48 | Molecular Weight (Monoisotopic): 381.2165 | AlogP: 3.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 3.88 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.91 |
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] |
Source
Source(1):