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ID: ALA492895
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
Standard InChI: InChI=1S/C20H25N5O2/c1-4-9-25(12-13-10-15(26-2)6-8-18(13)27-3)14-5-7-17-16(11-14)19(21)24-20(22)23-17/h5-8,10-11H,4,9,12H2,1-3H3,(H4,21,22,23,24)
Standard InChI Key: DUDMSPQMEYHILF-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: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| 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: 3.44 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.96 |
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):