| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444489
Max Phase: Preclinical
Molecular Formula: C36H24BrClFN5O2
Molecular Weight: 692.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(Br)cc4ccccc34)o2)cc1
Standard InChI: InChI=1S/C36H24BrClFN5O2/c37-27-17-26-3-1-2-4-29(26)31(19-27)36-43-42-35(46-36)24-7-5-23(6-8-24)34(45)41-33(20-44-16-15-40-21-44)30-14-11-25(18-32(30)38)22-9-12-28(39)13-10-22/h1-19,21,33H,20H2,(H,41,45)/t33-/m0/s1
Standard InChI Key: NEOBOHLNNRFVND-XIFFEERXSA-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: 692.98 | Molecular Weight (Monoisotopic): 691.0786 | AlogP: 9.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.78 | CX LogP: 7.92 | CX LogD: 7.86 |
| Aromatic Rings: 7 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -1.31 |
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):