ID: ALA1736693
Chembl Id: CHEMBL1736693
PubChem CID: 25162665
Max Phase: Preclinical
Molecular Formula: C25H32FN3O3S
Molecular Weight: 473.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
Standard InChI: InChI=1S/C25H32FN3O3S/c26-21-10-12-22(13-11-21)28-33(31,32)23-9-7-8-20(18-23)24(30)27-19-25(14-3-1-4-15-25)29-16-5-2-6-17-29/h7-13,18,28H,1-6,14-17,19H2,(H,27,30)
Standard InChI Key: QDEXQSCTPORRHN-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 473.61 | Molecular Weight (Monoisotopic): 473.2148 | AlogP: 4.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.51 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: 9.39 | CX LogP: 3.17 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -1.69 |
| 1. PubChem BioAssay data set, |
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