| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274392
Max Phase: Preclinical
Molecular Formula: C97H122N16O26S2
Molecular Weight: 1992.26
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](Cc1ccccc1C)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(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C97H122N16O26S2/c1-8-51(5)82(92(132)108-66(38-50(3)4)85(125)103-65(22-15-16-35-98)84(124)105-68(44-77(99)118)86(126)109-71(39-54-24-27-58(115)28-25-54)94(134)113-37-17-23-74(113)96(137)138)111-88(128)67(40-56-21-14-13-18-53(56)7)104-87(127)69(45-79(120)121)107-91(131)73(49-141-48-55-19-11-10-12-20-55)110-93(133)83(52(6)9-2)112-89(129)70(46-80(122)123)106-90(130)72(47-114)102-78(119)34-36-100-97(140)101-57-26-31-61(64(41-57)95(135)136)81-62-32-29-59(116)42-75(62)139-76-43-60(117)30-33-63(76)81/h10-14,18-21,24-33,41-43,50-52,65-74,82-83,114-116H,8-9,15-17,22-23,34-40,44-49,98H2,1-7H3,(H2,99,118)(H,102,119)(H,103,125)(H,104,127)(H,105,124)(H,106,130)(H,107,131)(H,108,132)(H,109,126)(H,110,133)(H,111,128)(H,112,129)(H,120,121)(H,122,123)(H,135,136)(H,137,138)(H2,100,101,140)/t51-,52-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-/m0/s1
Standard InChI Key: DQWCYVIHSUMMHE-AMHARMQJSA-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: 1992.26 | Molecular Weight (Monoisotopic): 1990.8158 | 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):