| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472919
Max Phase: Preclinical
Molecular Formula: C39H30FN5O3
Molecular Weight: 635.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3ccc(F)cc3)ccc2[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
Standard InChI: InChI=1S/C39H30FN5O3/c1-47-33-18-13-27(14-19-33)35-23-31(26-11-16-32(40)17-12-26)15-20-34(35)36(24-45-22-21-41-25-45)42-37(46)28-7-9-30(10-8-28)39-44-43-38(48-39)29-5-3-2-4-6-29/h2-23,25,36H,24H2,1H3,(H,42,46)/t36-/m0/s1
Standard InChI Key: WVTISNXXWFIIOL-BHVANESWSA-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: 635.70 | Molecular Weight (Monoisotopic): 635.2333 | AlogP: 8.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.07 | 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: 7.05 | CX LogD: 6.98 |
| Aromatic Rings: 7 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -0.96 |
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):