ID: ALA5197192
PubChem CID: 168288479
Max Phase: Preclinical
Molecular Formula: C45H60N18O17
Molecular Weight: 1125.08
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]1CCn2cc(nn2)-c2cc(C(=O)O)cc(c2)-c2cn(nn2)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)CNC1=O
Standard InChI: InChI=1S/C45H60N18O17/c1-21(64)52-26(3-2-10-49-45(47)48)41(76)56-27(5-7-36(69)70)42(77)57-28-8-11-62-19-31(58-60-62)22-13-23(15-24(14-22)44(79)80)32-20-63(61-59-32)12-9-29(43(78)55-25(38(46)73)4-6-35(67)68)53-33(65)17-51-40(75)30(16-37(71)72)54-34(66)18-50-39(28)74/h13-15,19-20,25-30H,2-12,16-18H2,1H3,(H2,46,73)(H,50,74)(H,51,75)(H,52,64)(H,53,65)(H,54,66)(H,55,78)(H,56,76)(H,57,77)(H,67,68)(H,69,70)(H,71,72)(H,79,80)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-/m0/s1
Standard InChI Key: ZULMLUOFTPMKQZ-WPMUBMLPSA-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: 1125.08 | Molecular Weight (Monoisotopic): 1124.4384 | 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. Yu M, Yang Y, Sykes M, Wang S.. (2022) Small-Molecule Inhibitors of Tankyrases as Prospective Therapeutics for Cancer., 65 (7.0): [PMID:35306814] [10.1021/acs.jmedchem.1c02139] |
Source(1):