ID: ALA274874
Cas Number: 77714-20-6
PubChem CID: 13049019
Max Phase: Preclinical
Molecular Formula: C46H66N14O9S
Molecular Weight: 991.19
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C)C(N)=O
Standard InChI: InChI=1S/C46H66N14O9S/c1-24(2)14-34(43(66)57-33(40(47)63)12-13-70-7)58-45(68)37(17-30-20-49-23-53-30)56-38(62)21-51-46(69)39(25(3)4)60-41(64)26(5)54-42(65)35(15-28-18-50-32-11-9-8-10-31(28)32)59-44(67)36(55-27(6)61)16-29-19-48-22-52-29/h8-11,18-20,22-26,33-37,39,50H,12-17,21H2,1-7H3,(H2,47,63)(H,48,52)(H,49,53)(H,51,69)(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,68)(H,59,67)(H,60,64)/t26-,33-,34-,35-,36-,37-,39-/m0/s1
Standard InChI Key: PESSCGOLEUORDO-IFIOYJEKSA-N
Molfile:
RDKit 2D
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M END| 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: 991.19 | Molecular Weight (Monoisotopic): 990.4858 | AlogP: -0.87 | #Rotatable Bonds: 28 |
| Polar Surface Area: 349.04 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 6.84 | CX LogP: -2.21 | CX LogD: -2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 70 | QED Weighted: 0.03 | Np Likeness Score: -0.31 |
| 1. Heimbrook DC, Saari WS, Balishin NL, Fisher TW, Friedman A, Kiefer DM, Rotberg NS, Wallen JW, Oliff A.. (1991) Gastrin releasing peptide antagonists with improved potency and stability., 34 (7): [PMID:2066982] [10.1021/jm00111a027] |
Source(1):