| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195279
Max Phase: Preclinical
Molecular Formula: C37H43N9O3
Molecular Weight: 661.81
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)N(C)Cc5cccnc5)nc4n3CC3CC3)c(C)n12
Standard InChI: InChI=1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/t21-,27+,28-,30-/m1/s1
Standard InChI Key: JQVQFHRHFJDUQB-WUYKWKHLSA-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: 661.81 | Molecular Weight (Monoisotopic): 661.3489 | AlogP: 5.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.91 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 2.29 | CX LogD: 0.31 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: -1.10 |
References
| 1. Sabnis RW.. (2022) Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387] |
Source
Source(1):