| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1819548
Max Phase: Preclinical
Molecular Formula: C39H61N13O11S3
Molecular Weight: 984.20
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Standard InChI: InChI=1S/C39H61N13O11S3/c1-3-19(2)31-38(62)47-22(8-9-28(42)53)34(58)49-25(15-29(43)54)35(59)50-26(18-66-65-17-21(41)32(56)48-24(36(60)51-31)14-20-6-5-13-64-20)39(63)52-12-4-7-27(52)37(61)46-23(10-11-40)33(57)45-16-30(44)55/h5-6,13,19,21-27,31H,3-4,7-12,14-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
Standard InChI Key: DNRZECHZUANLGN-DSMBUKBGSA-N
Associated Targets(Human)
Oxytocin receptor 1962 Activities
Vasopressin V1a receptor 5412 Activities
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Vasopressin V1b receptor 1301 Activities
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Vasopressin V2 receptor 2912 Activities
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Vasopressin V1a/V2 74 Activities
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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 |
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Properties
| Molecular Weight: 984.20 | Molecular Weight (Monoisotopic): 983.3776 | AlogP: -4.95 | #Rotatable Bonds: 17 |
| Polar Surface Area: 405.32 | Molecular Species: BASE | HBA: 16 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 9.54 | CX LogP: -6.99 | CX LogD: -9.53 |
| Aromatic Rings: 1 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: 0.15 |
References
| 1. Wisniewski K, Galyean R, Tariga H, Alagarsamy S, Croston G, Heitzmann J, Kohan A, Wisniewska H, Laporte R, Rivière PJ, Schteingart CD.. (2011) New, potent, selective, and short-acting peptidic V1a receptor agonists., 54 (13): [PMID:21688787] [10.1021/jm200278m] |
Source
Source(1):