| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2382330
Max Phase: Preclinical
Molecular Formula: C17H20N6O3
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C17H20N6O3/c1-23(9-6-12(24-2)14(26-4)13(7-9)25-3)10-5-11-15(18)21-17(19)22-16(11)20-8-10/h5-8H,1-4H3,(H4,18,19,20,21,22)
Standard InChI Key: LXUURPGAYDBQPD-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 2343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 1239 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: 356.39 | Molecular Weight (Monoisotopic): 356.1597 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.64 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.06 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.51 |
References
| 1. Gangjee A, Namjoshi OA, Raghavan S, Queener SF, Kisliuk RL, Cody V.. (2013) Design, synthesis, and molecular modeling of novel pyrido[2,3-d]pyrimidine analogues as antifolates; application of Buchwald-Hartwig aminations of heterocycles., 56 (11): [PMID:23627352] [10.1021/jm400086g] |
Source
Source(1):