ID: ALA3272683
Chembl Id: CHEMBL3272683
PubChem CID: 90677654
Max Phase: Preclinical
Molecular Formula: C47H67N11O11S2
Molecular Weight: 1026.25
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C47H67N11O11S2/c1-5-26(4)39-46(68)55-32(19-27-10-7-6-8-11-27)42(64)53-34(21-37(49)60)43(65)56-35(24-71-70-23-30(48)40(62)52-33(44(66)57-39)20-28-13-15-29(59)16-14-28)47(69)58-17-9-12-36(58)45(67)54-31(18-25(2)3)41(63)51-22-38(50)61/h6-8,10-11,13-16,25-26,30-36,39,59H,5,9,12,17-24,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,64)(H,54,67)(H,55,68)(H,56,65)(H,57,66)/t26-,30-,31-,32-,33-,34-,35-,36-,39-/m0/s1
Standard InChI Key: XBNYEXOXDKWBQH-WOMVWLSBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1026.25 | Molecular Weight (Monoisotopic): 1025.4463 | 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: ┄ |
| 1. Smith CW, Botos CR, Skala G, Walter R.. (1977) Conformation-activity studies of oxytocin. Effects of structural modifications at corner positions of the beta-turns on the uterotonic activity., 20 (11): [PMID:915905] [10.1021/jm00221a018] |
Source(1):
