| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1819556
Max Phase: Preclinical
Molecular Formula: C37H61N13O11S2
Molecular Weight: 928.11
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)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/C37H61N13O11S2/c1-3-18(2)28-34(59)45-20(7-8-25(40)51)31(56)46-22(14-26(41)52)32(57)47-23(17-63-62-16-19(39)29(54)49-37(10-5-11-37)36(61)48-28)35(60)50-13-4-6-24(50)33(58)44-21(9-12-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1
Standard InChI Key: CTMKIFQNZSFCLV-YKRQYRESSA-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 |
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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: 928.11 | Molecular Weight (Monoisotopic): 927.4055 | AlogP: -5.70 | #Rotatable Bonds: 15 |
| Polar Surface Area: 405.32 | Molecular Species: BASE | HBA: 15 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 9.53 | CX LogP: -7.99 | CX LogD: -10.53 |
| Aromatic Rings: 0 | Heavy Atoms: 63 | QED Weighted: 0.07 | Np Likeness Score: 0.36 |
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):