| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452294
Max Phase: Preclinical
Molecular Formula: C36H26FN5O3
Molecular Weight: 595.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccco1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
Standard InChI: InChI=1S/C36H26FN5O3/c37-29-15-12-24(13-16-29)28-14-17-30(31(21-28)33-7-4-20-44-33)32(22-42-19-18-38-23-42)39-34(43)25-8-10-27(11-9-25)36-41-40-35(45-36)26-5-2-1-3-6-26/h1-21,23,32H,22H2,(H,39,43)/t32-/m0/s1
Standard InChI Key: XJULXYKWTWBIAB-YTTGMZPUSA-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: 595.63 | Molecular Weight (Monoisotopic): 595.2020 | AlogP: 7.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.78 | CX LogP: 6.27 | CX LogD: 6.20 |
| Aromatic Rings: 7 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -1.20 |
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):