| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461447
Max Phase: Preclinical
Molecular Formula: C38H28ClFN6O4S
Molecular Weight: 719.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cc(-c2ccccn2)cc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(-c5ccc(F)cc5)cc4Cl)cc3)o2)c1
Standard InChI: InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1
Standard InChI Key: WUNQUSCODBDDBU-DHUJRADRSA-N
Associated Targets(Human)
CYP51A1 Tchem Cytochrome P450 51 (155 Activities)
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: 719.20 | Molecular Weight (Monoisotopic): 718.1565 | AlogP: 7.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.87 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.78 | CX LogP: 5.82 | CX LogD: 5.75 |
| Aromatic Rings: 7 | Heavy Atoms: 51 | QED Weighted: 0.15 | Np Likeness Score: -1.48 |
References
| 1. Friggeri L, Hargrove TY, Wawrzak Z, Guengerich FP, Lepesheva GI.. (2019) Validation of Human Sterol 14α-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors., 62 (22): [PMID:31663733] [10.1021/acs.jmedchem.9b01485] |
Source
Source(1):