| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083901
Max Phase: Preclinical
Molecular Formula: C35H41F2N7O3
Molecular Weight: 645.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCC3[C@H](C(=O)NC5C)C3(F)F)n(C)c12
Standard InChI: InChI=1S/C35H41F2N7O3/c1-18-25-11-9-20-15-27(43(31(20)40-25)12-6-4-5-7-23-29(33(45)39-18)35(23,36)37)32-41-26-14-21(16-28(47-3)30(26)42(32)2)34(46)44-17-24(38)19-8-10-22(44)13-19/h9,11,14-16,18-19,22-24,29H,4-8,10,12-13,17,38H2,1-3H3,(H,39,45)/t18?,19-,22+,23?,24+,29-/m1/s1
Standard InChI Key: XVDOJGKFRPGAMA-XOAKMBAOSA-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: 645.75 | Molecular Weight (Monoisotopic): 645.3239 | AlogP: 5.18 | #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: 11.30 | CX Basic pKa: 9.45 | CX LogP: 3.56 | CX LogD: 1.68 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.32 | Np Likeness Score: -0.21 |
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):