ID: ALA1652304
Chembl Id: CHEMBL1652304
PubChem CID: 53325619
Max Phase: Preclinical
Molecular Formula: C28H32N6O3
Molecular Weight: 500.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C28H32N6O3/c1-4-5-10-23-22-9-7-6-8-20(22)17-32-34(23)25(35)12-11-19-13-18(15-24(36-2)26(19)37-3)14-21-16-31-28(30)33-27(21)29/h6-9,11-13,15-17,23H,4-5,10,14H2,1-3H3,(H4,29,30,31,33)/b12-11+/t23-/m0/s1
Standard InChI Key: VMZJLCOUDXEVIH-RGPPVUSESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 500.60 | Molecular Weight (Monoisotopic): 500.2536 | AlogP: 4.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 4.74 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.04 |
| 1. Bourne CR, Bunce RA, Bourne PC, Berlin KD, Barrow EW, Barrow WW.. (2009) Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity., 53 (7): [PMID:19364848] [10.1128/aac.01666-08] |
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