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ID: ALA3244639
Max Phase: Preclinical
Molecular Formula: C28H38N8O5
Molecular Weight: 566.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCCCC
Standard InChI: InChI=1S/C28H38N8O5/c1-4-6-14-40-22(37)13-12-21(27(39)41-15-7-5-2)33-26(38)18-8-10-20(11-9-18)36(3)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h8-11,16,21H,4-7,12-15,17H2,1-3H3,(H,33,38)(H4,29,30,31,34,35)/t21-/m0/s1
Standard InChI Key: SPTBIJLJJBZGDY-NRFANRHFSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
Serum (1292 Activities)
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Associated Targets(non-human)
Serum (604 Activities)
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folA Dihydrofolate reductase (640 Activities)
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Dihydrofolate reductase (4 Activities)
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Serum (598 Activities)
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Serum (58 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: 566.66 | Molecular Weight (Monoisotopic): 566.2965 | AlogP: 2.79 | #Rotatable Bonds: 15 |
| Polar Surface Area: 188.54 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.00 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -0.58 |
References
| 1. Rosowsky A, Ensminger WD, Lazarus H, Yu CS.. (1977) Methotrexate analogues. 8. Synthesis and biological evaluation of bisamide derivatives as potential prodrugs., 20 (7): [PMID:406398] [10.1021/jm00217a012] |
| 2. Rosowsky A, Beardsley GP, Ensminger WD, Lazarus H, Yu CS.. (1978) Methotrexate analogues. 11. Unambiguous chemical synthesis and in vitro biological evaluation of alpha- and gamma-monoesters as potential prodrugs., 21 (4): [PMID:565818] [10.1021/jm00202a013] |
| 3. Rosowsky A, Beardsley GP, Ensminger WD, Lazarus H, Yu CS.. (1978) Methotrexate analogues. 11. Unambiguous chemical synthesis and in vitro biological evaluation of alpha- and gamma-monoesters as potential prodrugs., 21 (4): [PMID:565818] [10.1021/jm00202a013] |
Source
Source(1):