ID: ALA5277399
Max Phase: Preclinical
Molecular Formula: C74H91N21O21
Molecular Weight: 1610.67
Associated Items:
Canonical SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]4CCn5cc(nn5)-c5cc(C(=O)O)cc(c5)C5=CN(CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC4=O)NN5)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
Standard InChI: InChI=1S/C74H91N21O21/c1-92(2)42-12-15-45-56(31-42)116-57-32-43(93(3)4)13-16-46(57)64(45)44-14-11-38(30-47(44)73(114)115)66(106)78-23-7-5-6-10-58(96)82-49(9-8-24-79-74(76)77)69(109)86-50(18-20-62(101)102)70(110)87-51-21-25-94-36-54(88-90-94)39-27-40(29-41(28-39)72(112)113)55-37-95(91-89-55)26-22-52(71(111)85-48(65(75)105)17-19-61(99)100)83-59(97)34-81-68(108)53(33-63(103)104)84-60(98)35-80-67(51)107/h11-16,27-32,36-37,48-53,78H,5-10,17-26,33-35H2,1-4H3,(H20,75,76,77,79,80,81,82,83,84,85,86,87,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/t48-,49-,50-,51-,52-,53-/m0/s1
Standard InChI Key: ATKUAGKPMXLEFZ-PEEMADJISA-N
Molfile:
RDKit 2D
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M CHG 2 15 1 28 -1
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: 1610.67 | Molecular Weight (Monoisotopic): 1609.6698 | 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):