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ID: ALA1819553
Max Phase: Preclinical
Molecular Formula: C38H65N13O11S2
Molecular Weight: 944.15
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)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/C38H65N13O11S2/c1-5-19(4)30-37(61)46-21(8-9-27(41)52)33(57)48-24(14-28(42)53)34(58)49-25(17-64-63-16-20(40)31(55)47-23(13-18(2)3)35(59)50-30)38(62)51-12-6-7-26(51)36(60)45-22(10-11-39)32(56)44-15-29(43)54/h18-26,30H,5-17,39-40H2,1-4H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,61)(H,47,55)(H,48,57)(H,49,58)(H,50,59)/t19-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
Standard InChI Key: RVEZLDNCHVLZPH-IHEWHSJKSA-N
Associated Targets(Human)
Vasopressin V1a receptor 5412 Activities
Vasopressin V1b receptor 1301 Activities
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Vasopressin V2 receptor 2912 Activities
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Oxytocin receptor 1962 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: 944.15 | Molecular Weight (Monoisotopic): 943.4368 | AlogP: -5.21 | #Rotatable Bonds: 17 |
| 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: 11.36 | CX Basic pKa: 9.54 | CX LogP: -7.31 | CX LogD: -9.85 |
| Aromatic Rings: 0 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: 0.44 |
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):