| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870448
Max Phase: Preclinical
Molecular Formula: C25H25N5O3
Molecular Weight: 443.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1
Standard InChI: InChI=1S/C25H25N5O3/c1-30(2)19-8-13-22-23(14-19)27-16-28-24(22)33-21-11-6-18(7-12-21)29-25(31)26-15-17-4-9-20(32-3)10-5-17/h4-14,16H,15H2,1-3H3,(H2,26,29,31)
Standard InChI Key: ASMLTJAJYAJQHR-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage colony stimulating factor receptor 5179 Activities
Serine/threonine-protein kinase Aurora-A 10240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase Aurora-B 6805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
BaF3 4657 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NFS-60 160 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 443.51 | Molecular Weight (Monoisotopic): 443.1957 | AlogP: 4.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: 4.23 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.50 |
References
| 1. Lee KH, Yen WC, Lin WH, Wang PC, Lai YL, Su YC, Chang CY, Wu CS, Huang YC, Yang CM, Chou LH, Yeh TK, Chen CT, Shih C, Hsieh HP.. (2021) Discovery of BPR1R024, an Orally Active and Selective CSF1R Inhibitor that Exhibits Antitumor and Immunomodulatory Activity in a Murine Colon Tumor Model., 64 (19.0): [PMID:34606263] [10.1021/acs.jmedchem.1c01006] |
Source
Source(1):