| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3244833
Max Phase: Preclinical
Molecular Formula: C22H24N6O5
Molecular Weight: 452.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C22H24N6O5/c1-11-13(4-7-15-18(11)19(23)28-22(24)27-15)10-25-14-5-2-12(3-6-14)20(31)26-16(21(32)33)8-9-17(29)30/h2-7,16,25H,8-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)/t16-/m0/s1
Standard InChI Key: GNFFWMJNLXIQMI-INIZCTEOSA-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: 452.47 | Molecular Weight (Monoisotopic): 452.1808 | AlogP: 1.76 | #Rotatable Bonds: 9 |
| 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: 3.53 | CX Basic pKa: 7.86 | CX LogP: -1.03 | CX LogD: -3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.52 |
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):