| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA598604
Max Phase: Preclinical
Molecular Formula: C21H17N5O
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2c(CNc3cccc4cc5ccccc5cc34)coc2n1
Standard InChI: InChI=1S/C21H17N5O/c22-19-18-15(11-27-20(18)26-21(23)25-19)10-24-17-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)17/h1-9,11,24H,10H2,(H4,22,23,25,26)
Standard InChI Key: DHFXXOXXHAZNIO-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1637 Activities
Dihydrofolate reductase 2343 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: 355.40 | Molecular Weight (Monoisotopic): 355.1433 | AlogP: 4.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.28 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.56 |
References
| 1. Gangjee A, Lin X, Biondo LR, Queener SF.. (2010) CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application., 18 (4): [PMID:20117005] [10.1016/j.bmc.2009.12.066] |
Source
Source(1):