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ID: ALA4851545
Max Phase: Preclinical
Molecular Formula: C22H22N6O2S
Molecular Weight: 434.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)Nc1ccc(Oc2ncnc3cc(N(C)C)ccc23)cc1)c1nccs1
Standard InChI: InChI=1S/C22H22N6O2S/c1-14(21-23-10-11-31-21)26-22(29)27-15-4-7-17(8-5-15)30-20-18-9-6-16(28(2)3)12-19(18)24-13-25-20/h4-14H,1-3H3,(H2,26,27,29)
Standard InChI Key: RMIYGQQPVHZBHI-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage colony stimulating factor receptor 5179 Activities
Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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NFS-60 160 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 434.53 | Molecular Weight (Monoisotopic): 434.1525 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 4.24 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.80 |
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):