ID: ALA5267871
Max Phase: Preclinical
Molecular Formula: C47H74N18O15
Molecular Weight: 1131.22
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCCn2cc(nn2)CCCCCc2cn(nn2)CCCC[C@H](C(=O)N[C@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
Standard InChI: InChI=1S/C47H74N18O15/c1-27(66)54-32(14-9-19-51-47(49)50)44(78)59-34(16-18-39(71)72)46(80)58-31-12-5-7-20-64-25-28(60-62-64)10-3-2-4-11-29-26-65(63-61-29)21-8-6-13-33(45(79)57-30(41(48)75)15-17-38(69)70)55-36(67)23-53-43(77)35(22-40(73)74)56-37(68)24-52-42(31)76/h25-26,30-35H,2-24H2,1H3,(H2,48,75)(H,52,76)(H,53,77)(H,54,66)(H,55,67)(H,56,68)(H,57,79)(H,58,80)(H,59,78)(H,69,70)(H,71,72)(H,73,74)(H4,49,50,51)/t30-,31+,32+,33-,34+,35-/m1/s1
Standard InChI Key: MTYROCDQNNOKMO-ZCNIMSFQSA-N
Molfile:
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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: | 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: 1131.22 | Molecular Weight (Monoisotopic): 1130.5581 | 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. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J.. (2021) Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer., 64 (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799] |
Source(1):