| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187676
Max Phase: Preclinical
Molecular Formula: C35H44N8O4
Molecular Weight: 640.79
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)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12
Standard InChI: InChI=1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1
Standard InChI Key: XLFRTKXSXYRMCR-NQLGDYOOSA-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: 640.79 | Molecular Weight (Monoisotopic): 640.3486 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.25 | Molecular Species: BASE | HBA: 9 | 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: 1.98 | CX LogD: 0.00 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.31 | Np Likeness Score: -1.05 |
References
| 1. Sabnis RW.. (2022) Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387] |
Source
Source(1):