ID: ALA2370862
PubChem CID: 73347038
Max Phase: Preclinical
Molecular Formula: C61H75N15O8
Molecular Weight: 1146.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C61H75N15O8/c1-35(2)53(60(83)71-36(3)55(78)74-52(28-44-31-65-34-69-44)61(84)76-22-12-17-45(76)32-67-49(54(63)77)25-38-13-6-5-7-14-38)75-56(79)37(4)70-58(81)50(26-42-29-66-48-19-11-10-18-46(42)48)73-59(82)51(27-43-30-64-33-68-43)72-57(80)47(62)24-39-20-21-40-15-8-9-16-41(40)23-39/h5-11,13-16,18-21,23,29-31,33-37,45,47,49-53,66-67H,12,17,22,24-28,32,62H2,1-4H3,(H2,63,77)(H,64,68)(H,65,69)(H,70,81)(H,71,83)(H,72,80)(H,73,82)(H,74,78)(H,75,79)/t36-,37+,45-,47+,49+,50+,51+,52+,53+/m1/s1
Standard InChI Key: DBWIMEUEBZNHOJ-PFUHGEEXSA-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: Unknown | 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: 1146.37 | Molecular Weight (Monoisotopic): 1145.5923 | 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. Leban JJ, Landavazo A, McDermed JD, Diliberto EJ, Jansen M, Stockstill B, Kull FC.. (1994) Potent gastrin-releasing peptide (GRP) antagonists derived from GRP (19-27) with a C-terminal DPro psi [CH2NH]Phe-NH2 and N-terminal aromatic residues., 37 (4): [PMID:8120863] [10.1021/jm00030a002] |
Source(1):