| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4520170
Max Phase: Preclinical
Molecular Formula: C94H142N24O26S4
Molecular Weight: 2152.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)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/C94H142N24O26S4/c1-5-51(3)79-91(141)109-59(31-33-69(95)121)83(133)111-63(45-71(97)123)85(135)113-65(49-147-145-41-35-77(129)105-61(87(137)115-79)43-53-23-27-55(119)28-24-53)93(143)117-39-15-19-67(117)89(139)107-57(81(131)103-47-73(99)125)17-11-13-37-101-75(127)21-9-7-8-10-22-76(128)102-38-14-12-18-58(82(132)104-48-74(100)126)108-90(140)68-20-16-40-118(68)94(144)66-50-148-146-42-36-78(130)106-62(44-54-25-29-56(120)30-26-54)88(138)116-80(52(4)6-2)92(142)110-60(32-34-70(96)122)84(134)112-64(46-72(98)124)86(136)114-66/h23-30,51-52,57-68,79-80,119-120H,5-22,31-50H2,1-4H3,(H2,95,121)(H2,96,122)(H2,97,123)(H2,98,124)(H2,99,125)(H2,100,126)(H,101,127)(H,102,128)(H,103,131)(H,104,132)(H,105,129)(H,106,130)(H,107,139)(H,108,140)(H,109,141)(H,110,142)(H,111,133)(H,112,134)(H,113,135)(H,114,136)(H,115,137)(H,116,138)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,79-,80-/m0/s1
Standard InChI Key: ZDNJZRGGEPWRHQ-ZNYJKLTESA-N
Associated Targets(Human)
OXTR Tclin Oxytocin receptor (1962 Activities)
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Danio rerio (3092 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 2152.58 | Molecular Weight (Monoisotopic): 2150.9410 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Busnelli M, Kleinau G, Muttenthaler M, Stoev S, Manning M, Bibic L, Howell LA, McCormick PJ, Di Lascio S, Braida D, Sala M, Rovati GE, Bellini T, Chini B.. (2016) Design and Characterization of Superpotent Bivalent Ligands Targeting Oxytocin Receptor Dimers via a Channel-Like Structure., 59 (15): [PMID:27420737] [10.1021/acs.jmedchem.6b00564] |
Source
Source(1):