ID: ALA3244856
Chembl Id: CHEMBL3244856
PubChem CID: 136502404
Max Phase: Preclinical
Molecular Formula: C26H31N5O6
Molecular Weight: 509.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
Standard InChI: InChI=1S/C26H31N5O6/c1-4-36-22(32)13-12-21(25(35)37-5-2)28-23(33)17-7-9-18(10-8-17)31(3)15-16-6-11-20-19(14-16)24(34)30-26(27)29-20/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,28,33)(H3,27,29,30,34)/t21-/m0/s1
Standard InChI Key: ICWKNDJRQZHJHN-NRFANRHFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 509.56 | Molecular Weight (Monoisotopic): 509.2274 | AlogP: 2.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 156.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 2.92 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -0.93 |
| 1. Hynes JB, Eason DE, Garrett CM, Colvin PL.. (1977) Quinazolines as inhibitors of dihydrofolate reductase. 4. Classical analogues of folic and isofolic acids., 20 (4): [PMID:850245] [10.1021/jm00214a030] |
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