| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA604709
Max Phase: Preclinical
Molecular Formula: C22H22N6O
Molecular Weight: 386.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c2ccccc2c2cc(N(C)Cc3coc4nc(N)nc(N)c34)ccc21
Standard InChI: InChI=1S/C22H22N6O/c1-3-28-17-7-5-4-6-15(17)16-10-14(8-9-18(16)28)27(2)11-13-12-29-21-19(13)20(23)25-22(24)26-21/h4-10,12H,3,11H2,1-2H3,(H4,23,24,25,26)
Standard InChI Key: XXFANBSUUKPUGP-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1637 Activities
Dihydrofolate reductase 2343 Activities
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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: 386.46 | Molecular Weight (Monoisotopic): 386.1855 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.24 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.97 |
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):