ID: ALA4217485
Chembl Id: CHEMBL4217485
PubChem CID: 134580689
Max Phase: Preclinical
Molecular Formula: C25H29FN6O3
Molecular Weight: 480.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
Standard InChI: InChI=1S/C25H29FN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)/t17-/m0/s1
Standard InChI Key: DTZWXEWKAKLMMK-KRWDZBQOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 480.54 | Molecular Weight (Monoisotopic): 480.2285 | AlogP: 3.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.18 | CX Basic pKa: 8.34 | CX LogP: 1.39 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -0.67 |
| 1. Muth A, Subramanian V, Beaumont E, Nagar M, Kerry P, McEwan P, Srinath H, Clancy K, Parelkar S, Thompson PR.. (2017) Development of a Selective Inhibitor of Protein Arginine Deiminase 2., 60 (7): [PMID:28328217] [10.1021/acs.jmedchem.7b00274] |
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