| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144155
Max Phase: Preclinical
Molecular Formula: C23H34N8O6S
Molecular Weight: 550.64
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cccc12
Standard InChI: InChI=1S/C23H34N8O6S/c1-31(2)18-9-3-7-15-14(18)6-4-10-19(15)38(36,37)28-12-20(33)29-17(13-32)22(35)30-16(21(24)34)8-5-11-27-23(25)26/h3-4,6-7,9-10,16-17,28,32H,5,8,11-13H2,1-2H3,(H2,24,34)(H,29,33)(H,30,35)(H4,25,26,27)/t16-,17-/m0/s1
Standard InChI Key: GNATZFCGYXHMGY-IRXDYDNUSA-N
Associated Targets(non-human)
Neuropeptide FF receptor 2 102 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 550.64 | Molecular Weight (Monoisotopic): 550.2322 | AlogP: -2.32 | #Rotatable Bonds: 14 |
| Polar Surface Area: 235.33 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 10.90 | CX LogP: -3.00 | CX LogD: -4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.08 | Np Likeness Score: -0.42 |
References
| 1. Prokai L, Prokai-Tatrai K, Zharikova A, Li X, Rocca JR.. (2001) Combinatorial lead optimization of a neuropeptide FF antagonist., 44 (10): [PMID:11334572] [10.1021/jm000512o] |
Source
Source(1):