| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5070080
Max Phase: Preclinical
Molecular Formula: C38H43N7O3
Molecular Weight: 645.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [2H]C1([2H])[C@H](N)[C@@H]2CC[C@@H](C2)N1C(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc4nc3n1CCCCCc1ccccc1C(=O)NC4C)n2C
Standard InChI: InChI=1S/C38H43N7O3/c1-22-30-15-13-25-19-32(44(35(25)41-30)16-8-4-5-9-23-10-6-7-11-28(23)37(46)40-22)36-42-31-18-26(20-33(48-3)34(31)43(36)2)38(47)45-21-29(39)24-12-14-27(45)17-24/h6-7,10-11,13,15,18-20,22,24,27,29H,4-5,8-9,12,14,16-17,21,39H2,1-3H3,(H,40,46)/t22?,24-,27+,29+/m1/s1/i21D2
Standard InChI Key: RNPHDOGEBPEBJL-BWRKVPRGSA-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: Unknown | 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: 645.81 | Molecular Weight (Monoisotopic): 645.3427 | AlogP: 5.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.30 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 4.93 | CX LogD: 2.91 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: -0.37 |
References
| 1. Sabnis RW.. (2022) Novel Macrocyclic Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors., 13 (1.0): [PMID:35059120] [10.1021/acsmedchemlett.1c00689] |
Source
Source(1):