| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201255
Max Phase: Preclinical
Molecular Formula: C33H39N7O5
Molecular Weight: 613.72
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)O)nc4n3CC3CC3)c(C)n12
Standard InChI: InChI=1S/C33H39N7O5/c1-17(35-28(41)10-11-30(42)43)24-8-6-20-12-26(38(32(20)36-24)16-19-4-5-19)31-18(2)39-27(37-31)13-21(14-29(39)45-3)33(44)40-22-7-9-25(40)23(34)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,34H2,1-3H3,(H,35,41)(H,42,43)/t17-,22+,23-,25-/m1/s1
Standard InChI Key: OPOIXJXKOVEMMK-SGURQHNMSA-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: 613.72 | Molecular Weight (Monoisotopic): 613.3013 | AlogP: 3.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 157.08 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 9.41 | CX LogP: -0.78 | CX LogD: -0.78 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: -0.65 |
References
| 1. Sabnis RW.. (2022) Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387] |
Source
Source(1):