| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3244847
Max Phase: Preclinical
Molecular Formula: C20H20N6O5
Molecular Weight: 424.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
Standard InChI: InChI=1S/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1
Standard InChI Key: RJMVWPJFVJJJLO-HNNXBMFYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 2343 Activities
Dihydrofolate reductase 93 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 424.42 | Molecular Weight (Monoisotopic): 424.1495 | AlogP: 1.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 193.55 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.75 | CX Basic pKa: 7.06 | CX LogP: -1.52 | CX LogD: -4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.68 |
References
| 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] |
Source
Source(1):