ID: ALA5186441
Chembl Id: CHEMBL5186441
PubChem CID: 168283082
Max Phase: Preclinical
Molecular Formula: C21H18FN5O
Molecular Weight: 375.41
Associated Items:
Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)c1
Standard InChI: InChI=1S/C21H18FN5O/c1-12-8-9-16(22)18(10-12)25-21(28)24-14-5-2-4-13(11-14)15-6-3-7-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
Standard InChI Key: GZVPKMUVESGQBA-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: | 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: 375.41 | Molecular Weight (Monoisotopic): 375.1495 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.40 | CX Basic pKa: 3.37 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.71 |
| 1. Wang J, Si R, Zhang Q, Pan X, Zhang J.. (2022) Tumor-microenvironmental-response Bi-functional molecules for efficient imaging and anti-tumor activity therapy., 230 [PMID:35051748] [10.1016/j.ejmech.2022.114120] |
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