| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080973
Max Phase: Preclinical
Molecular Formula: C35H40ClF2N7O2
Molecular Weight: 664.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1NC(=O)[C@@H]2CC2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(Cl)c4n3C3CC3)cc3ccc1nc32
Standard InChI: InChI=1S/C35H40ClF2N7O2/c1-18-27-10-7-21-16-29(44(31(21)41-27)17-35(37,38)11-3-5-20-13-24(20)33(46)40-18)32-42-28-15-22(14-25(36)30(28)45(32)23-8-9-23)34(47)43-12-4-6-26(39)19(43)2/h7,10,14-16,18-20,23-24,26H,3-6,8-9,11-13,17,39H2,1-2H3,(H,40,46)/t18?,19-,20?,24-,26-/m1/s1
Standard InChI Key: KSRIRFYXGRVHIQ-NHFPRBITSA-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: 664.20 | Molecular Weight (Monoisotopic): 663.2900 | AlogP: 6.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.07 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 9.46 | CX LogP: 4.90 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.26 | Np Likeness Score: -0.35 |
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):