ID: ALA23844
Chembl Id: CHEMBL23844
PubChem CID: 457350
Max Phase: Preclinical
Molecular Formula: C20H26N6O2
Molecular Weight: 382.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
Standard InChI: InChI=1S/C20H26N6O2/c1-5-27-14-7-8-16(28-6-2)15(9-14)26(4)11-13-10-23-19-17(12(13)3)18(21)24-20(22)25-19/h7-10H,5-6,11H2,1-4H3,(H4,21,22,23,24,25)
Standard InChI Key: ZUXUBCJQFVWMFT-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: 382.47 | Molecular Weight (Monoisotopic): 382.2117 | AlogP: 2.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.65 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -0.96 |
| 1. Piper JR, Johnson CA, Krauth CA, Carter RL, Hosmer CA, Queener SF, Borotz SE, Pfefferkorn ER.. (1996) Lipophilic antifolates as agents against opportunistic infections. 1. Agents superior to trimetrexate and piritrexim against Toxoplasma gondii and Pneumocystis carinii in in vitro evaluations., 39 (6): [PMID:8632434] [10.1021/jm950760y] |
| 2. Gangjee A, Vasudevan A, Queener SF, Kisliuk RL.. (1995) 6-substituted 2,4-diamino-5-methylpyrido[2,3-d]pyrimidines as inhibitors of dihydrofolate reductases from Pneumocystis carinii and Toxoplasma gondii and as antitumor agents., 38 (10): [PMID:7752201] [10.1021/jm00010a022] |
| 3. Debnath AK.. (2002) Pharmacophore mapping of a series of 2,4-diamino-5-deazapteridine inhibitors of Mycobacterium avium complex dihydrofolate reductase., 45 (1): [PMID:11754578] [10.1021/jm010360c] |
| 4. Gangjee A, Lin X.. (2005) CoMFA and CoMSIA analyses of Pneumocystis carinii dihydrofolate reductase, Toxoplasma gondii dihydrofolate reductase, and rat liver dihydrofolate reductase., 48 (5): [PMID:15743188] [10.1021/jm040153n] |
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