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ID: ALA1817767
Max Phase: Preclinical
Molecular Formula: C36H59N13O11S2
Molecular Weight: 914.08
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](CC(N)=O)NC1=O
Standard InChI: InChI=1S/C36H59N13O11S2/c1-3-17(2)27-33(58)45-21(13-25(40)51)30(55)44-20(12-24(39)50)31(56)46-22(16-62-61-15-18(38)28(53)48-36(8-5-9-36)35(60)47-27)34(59)49-11-4-6-23(49)32(57)43-19(7-10-37)29(54)42-14-26(41)52/h17-23,27H,3-16,37-38H2,1-2H3,(H2,39,50)(H2,40,51)(H2,41,52)(H,42,54)(H,43,57)(H,44,55)(H,45,58)(H,46,56)(H,47,60)(H,48,53)/t17-,18-,19-,20-,21-,22-,23-,27-/m0/s1
Standard InChI Key: DPRWQFYKMXBCRX-DJCJEFMLSA-N
Associated Targets(Human)
Vasopressin V1a/V2 74 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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Oxytocin receptor 1962 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: 914.08 | Molecular Weight (Monoisotopic): 913.3898 | AlogP: -6.09 | #Rotatable Bonds: 14 |
| 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: 11.24 | CX Basic pKa: 9.53 | CX LogP: -8.28 | CX LogD: -10.82 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.07 | Np Likeness Score: 0.35 |
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):