ID: ALA1652303
Chembl Id: CHEMBL1652303
PubChem CID: 53321988
Max Phase: Preclinical
Molecular Formula: C26H28N6O3
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1
Standard InChI Key: XIZZHFSPMWESTN-GLCJEOIMSA-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: 472.55 | Molecular Weight (Monoisotopic): 472.2223 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.85 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -0.15 |
| 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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