| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5070220
Max Phase: Preclinical
Molecular Formula: C35H39F4N7O2
Molecular Weight: 665.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1NC(=O)[C@@H]2C[C@@]2(F)CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(F)c4n3C3CC3)cc3ccc1nc32
Standard InChI: InChI=1S/C35H39F4N7O2/c1-18-26-9-6-20-15-28(45(30(20)42-26)17-35(38,39)11-4-10-34(37)16-23(34)32(47)41-18)31-43-27-14-21(13-24(36)29(27)46(31)22-7-8-22)33(48)44-12-3-5-25(40)19(44)2/h6,9,13-15,18-19,22-23,25H,3-5,7-8,10-12,16-17,40H2,1-2H3,(H,41,47)/t18?,19-,23+,25-,34+/m1/s1
Standard InChI Key: BEBWDQKWFGMXJE-JJRALNOCSA-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: 665.74 | Molecular Weight (Monoisotopic): 665.3101 | AlogP: 6.20 | #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: 11.41 | CX Basic pKa: 9.46 | CX LogP: 4.05 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.25 | Np Likeness Score: -0.43 |
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):