| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093574
Max Phase: Preclinical
Molecular Formula: C39H43FN8O2
Molecular Weight: 674.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O
Standard InChI: InChI=1S/C39H43FN8O2/c1-21-7-13-28-32(42-21)6-4-3-5-15-46-34(19-24-9-14-31(44-36(24)46)22(2)43-38(28)49)37-45-33-18-25(17-29(40)35(33)48(37)26-11-12-26)39(50)47-20-30(41)23-8-10-27(47)16-23/h7,9,13-14,17-19,22-23,26-27,30H,3-6,8,10-12,15-16,20,41H2,1-2H3,(H,43,49)/t22?,23-,27+,30+/m1/s1
Standard InChI Key: DEXCMYZIMLJRHD-MLUOZVFJSA-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: 674.82 | Molecular Weight (Monoisotopic): 674.3493 | AlogP: 6.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.96 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 9.45 | CX LogP: 4.48 | CX LogD: 2.46 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.23 | Np Likeness Score: -0.64 |
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):