| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581410
Max Phase: Preclinical
Molecular Formula: C19H17N3O5
Molecular Weight: 367.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)CNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O
Standard InChI: InChI=1S/C19H17N3O5/c1-10(19(26)27)21-15(23)9-20-18(25)13-7-4-6-12-16(13)22-14-8-3-2-5-11(14)17(12)24/h2-8,10H,9H2,1H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)/t10-/m0/s1
Standard InChI Key: LCQJCUMEONFETB-JTQLQIEISA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
C6 2371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 367.36 | Molecular Weight (Monoisotopic): 367.1168 | AlogP: 1.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.36 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: -1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.56 |
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):