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ID: ALA3409974
Max Phase: Preclinical
Molecular Formula: C18H26ClN7O
Molecular Weight: 391.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnc([C@H](CCCNC(=N)CCl)NC(=O)c2ccccc2)n1
Standard InChI: InChI=1S/C18H26ClN7O/c1-18(2,3)26-24-16(23-25-26)14(10-7-11-21-15(20)12-19)22-17(27)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,20,21)(H,22,27)/t14-/m0/s1
Standard InChI Key: URNIWPWUEOIZQH-AWEZNQCLSA-N
Associated Targets(Human)
Protein-arginine deiminase type-2 138 Activities
U2OS 164939 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 391.91 | Molecular Weight (Monoisotopic): 391.1887 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.58 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 2.68 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.81 |
References
| 1. Subramanian V, Knight JS, Parelkar S, Anguish L, Coonrod SA, Kaplan MJ, Thompson PR.. (2015) Design, synthesis, and biological evaluation of tetrazole analogs of Cl-amidine as protein arginine deiminase inhibitors., 58 (3): [PMID:25559347] [10.1021/jm501636x] |
Source
Source(1):