| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194669
Max Phase: Preclinical
Molecular Formula: C31H38N8O4S
Molecular Weight: 618.76
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12
Standard InChI: InChI=1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1
Standard InChI Key: AYPOFBCPZVCFFN-RBZQAINGSA-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: 618.76 | Molecular Weight (Monoisotopic): 618.2737 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.09 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 0.88 | CX LogD: -1.20 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.34 | Np Likeness Score: -0.87 |
References
| 1. Sabnis RW.. (2022) Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387] |
Source
Source(1):