| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283185
Max Phase: Preclinical
Molecular Formula: C96H121N17O25S2
Molecular Weight: 1977.25
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC
Standard InChI: InChI=1S/C96H121N17O25S2/c1-7-51(5)81(92(133)108-65(38-50(3)4)85(126)103-64(22-15-16-35-97)84(125)105-67(44-76(98)118)86(127)109-70(40-54-24-27-57(115)28-25-54)94(135)113-37-17-23-73(113)83(99)124)111-88(129)66(39-53-18-11-9-12-19-53)104-87(128)68(45-78(120)121)107-91(132)72(49-140-48-55-20-13-10-14-21-55)110-93(134)82(52(6)8-2)112-89(130)69(46-79(122)123)106-90(131)71(47-114)102-77(119)34-36-100-96(139)101-56-26-31-60(63(41-56)95(136)137)80-61-32-29-58(116)42-74(61)138-75-43-59(117)30-33-62(75)80/h9-14,18-21,24-33,41-43,50-52,64-73,81-82,114-116H,7-8,15-17,22-23,34-40,44-49,97H2,1-6H3,(H2,98,118)(H2,99,124)(H,102,119)(H,103,126)(H,104,128)(H,105,125)(H,106,131)(H,107,132)(H,108,133)(H,109,127)(H,110,134)(H,111,129)(H,112,130)(H,120,121)(H,122,123)(H,136,137)(H2,100,101,139)/t51-,52-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1
Standard InChI Key: DSQMWJJLJMPNDD-NOZQJVKLSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1977.25 | Molecular Weight (Monoisotopic): 1975.8161 | 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: |
References
| 1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S.. (2020) Computational methods-guided design of modulators targeting protein-protein interactions (PPIs)., 207 [PMID:32871340] [10.1016/j.ejmech.2020.112764] |
Source
Source(1):