| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188806
Max Phase: Preclinical
Molecular Formula: C39H44N8O6S
Molecular Weight: 752.90
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)NS(=O)(=O)c5ccccc5)nc4n3CC3CC3)c(C)n12
Standard InChI: InChI=1S/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/t22-,27+,29-,31-/m1/s1
Standard InChI Key: AWLWGEWTGVCELL-IAVHNDNQSA-N
Associated Targets(Human)
Protein-arginine deiminase type-4 309 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 |
|---|
Properties
| Molecular Weight: 752.90 | Molecular Weight (Monoisotopic): 752.3105 | AlogP: 4.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 183.02 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.17 | CX Basic pKa: 9.41 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.17 | Np Likeness Score: -0.83 |
References
| 1. Sabnis RW.. (2022) Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387] |
Source
Source(1):