| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544130
Max Phase: Preclinical
Molecular Formula: C31H26N4O5
Molecular Weight: 534.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(=Cc2cn(CC(O)Cn3c4ccccc4c(=O)c4ccccc43)c3ccccc23)C(=O)N(C)C1=O
Standard InChI: InChI=1S/C31H26N4O5/c1-32-29(38)24(30(39)33(2)31(32)40)15-19-16-34(25-12-6-3-9-21(19)25)17-20(36)18-35-26-13-7-4-10-22(26)28(37)23-11-5-8-14-27(23)35/h3-16,20,36H,17-18H2,1-2H3
Standard InChI Key: GAZPMMMRETXIIJ-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 534.57 | Molecular Weight (Monoisotopic): 534.1903 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.82 |
References
| 1. Singh H, Kaur M, Kaur H, Sharma I, Bhandari A, Kaur G, Singh P.. (2019) Structural tuning of acridones for developing anticancer agents targeting dihydrofolate reductase., 29 (19): [PMID:31447082] [10.1016/j.bmcl.2019.126631] |
Source
Source(1):