ID: ALA1165305
Chembl Id: CHEMBL1165305
PubChem CID: 46844541
Max Phase: Preclinical
Molecular Formula: C22H27N5O4
Molecular Weight: 425.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
Standard InChI: InChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
Standard InChI Key: YRXPCPGTMSVNEK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.49 | Molecular Weight (Monoisotopic): 425.2063 | AlogP: 3.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.61 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.99 | CX LogP: 2.52 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.73 |
| 1. Schormann N, Velu SE, Murugesan S, Senkovich O, Walker K, Chenna BC, Shinkre B, Desai A, Chattopadhyay D.. (2010) Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase., 18 (11): [PMID:20452776] [10.1016/j.bmc.2010.04.020] |
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