| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087104
Max Phase: Preclinical
Molecular Formula: C39H41FN8O2S
Molecular Weight: 704.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1NC(=O)c2cc3sccc3nc2CCCCCn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(F)c4n3C3CC3)cc3ccc1nc32
Standard InChI: InChI=1S/C39H41FN8O2S/c1-21-29-12-9-23-19-33(47(36(23)44-29)14-5-3-4-8-30-26(38(49)42-21)20-34-31(43-30)13-16-51-34)37-45-32-18-24(17-27(40)35(32)48(37)25-10-11-25)39(50)46-15-6-7-28(41)22(46)2/h9,12-13,16-22,25,28H,3-8,10-11,14-15,41H2,1-2H3,(H,42,49)/t21?,22-,28-/m1/s1
Standard InChI Key: XXWKQQADEORQKB-TZFJXLEPSA-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: 704.88 | Molecular Weight (Monoisotopic): 704.3057 | AlogP: 7.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.96 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 9.46 | CX LogP: 5.63 | CX LogD: 3.61 |
| Aromatic Rings: 6 | Heavy Atoms: 51 | QED Weighted: 0.20 | Np Likeness Score: -0.98 |
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):