ID: ALA3947545
Chembl Id: CHEMBL3947545
PubChem CID: 134147272
Max Phase: Preclinical
Molecular Formula: C78H116N24O19S
Molecular Weight: 1726.00
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
Standard InChI: InChI=1S/C78H116N24O19S/c1-38(2)28-53(72(116)93-48(65(82)109)25-27-122-8)98-75(119)57(32-44-35-85-37-89-44)92-63(108)36-88-77(121)64(40(5)6)102-66(110)41(7)90-71(115)56(31-43-34-87-47-13-10-9-12-46(43)47)100-70(114)52(20-23-60(80)105)96-76(120)58(33-61(81)106)101-74(118)55(30-42-15-17-45(103)18-16-42)99-73(117)54(29-39(3)4)97-67(111)49(14-11-26-86-78(83)84)94-69(113)51(19-22-59(79)104)95-68(112)50-21-24-62(107)91-50/h9-10,12-13,15-18,34-35,37-41,48-58,64,87,103H,11,14,19-33,36H2,1-8H3,(H2,79,104)(H2,80,105)(H2,81,106)(H2,82,109)(H,85,89)(H,88,121)(H,90,115)(H,91,107)(H,92,108)(H,93,116)(H,94,113)(H,95,112)(H,96,120)(H,97,111)(H,98,119)(H,99,117)(H,100,114)(H,101,118)(H,102,110)(H4,83,84,86)/t41-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
Standard InChI Key: JCYXDOHDLQVXQI-MVQOHUNQSA-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: 1726.00 | Molecular Weight (Monoisotopic): 1724.8569 | 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. (2011) Gastrin releasing peptide compounds, |
Source(1):
