ID: ALA4630644
Chembl Id: CHEMBL4630644
PubChem CID: 154701640
Max Phase: Preclinical
Molecular Formula: C22H25F3N4O5S
Molecular Weight: 514.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1
Standard InChI: InChI=1S/C22H25F3N4O5S/c23-22(24,25)33-18-5-3-14(4-6-18)16-11-17(20-26-19(27-34-20)15-1-2-15)13-29(12-16)21(30)28-7-9-35(31,32)10-8-28/h3-6,15-17H,1-2,7-13H2/t16-,17+/m1/s1
Standard InChI Key: RNQODBQYMXYMCT-SJORKVTESA-N
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| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | 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: 514.53 | Molecular Weight (Monoisotopic): 514.1498 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.62 | Np Likeness Score: -1.37 |
| 1. SGC Frankfurt. (2021) Data for DCP probe BAY-386, [10.6019/CHEMBL4507269] |
Source(1):
