| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lorlatinib
ID: ALA5289235
Chembl Id: CHEMBL5289235
Max Phase: Preclinical
Molecular Formula: C23H21FN4O2
Molecular Weight: 404.45
Associated Items:
Names and Identifiers
Canonical SMILES: CC1Cc2nn(C)c(C#N)c2-c2cccc(c2)O[C@H](C)c2cc(F)ccc2C(=O)N1
Standard InChI: InChI=1S/C23H21FN4O2/c1-13-9-20-22(21(12-25)28(3)27-20)15-5-4-6-17(10-15)30-14(2)19-11-16(24)7-8-18(19)23(29)26-13/h4-8,10-11,13-14H,9H2,1-3H3,(H,26,29)/t13?,14-/m1/s1
Standard InChI Key: GSPRKCOEWJCRDL-ARLHGKGLSA-N
Alternative Forms
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 (380 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 404.45 | Molecular Weight (Monoisotopic): 404.1649 | AlogP: 3.91 | #Rotatable Bonds: 0 |
| Polar Surface Area: 79.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.76 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.14 |
References
| 1. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):