ID: ALA3187354
Chembl Id: CHEMBL3187354
PubChem CID: 70701237
Max Phase: Preclinical
Molecular Formula: C25H32ClNO4
Molecular Weight: 445.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
Standard InChI: InChI=1S/C25H32ClNO4/c1-24(2,3)31-23(29)25(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-25)18-19-9-10-22(28)21(26)17-19/h4-10,17,28H,11-16,18H2,1-3H3
Standard InChI Key: MOVCEQJKJVEWQF-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: 445.99 | Molecular Weight (Monoisotopic): 445.2020 | AlogP: 5.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 7.12 | CX LogP: 4.99 | CX LogD: 5.06 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.64 |
| 1. PubChem BioAssay data set, |
| 2. (2016) Compounds and compounds for use in methods for treating diseases or conditions mediated by protein disulfide isomerase, |
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