| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278697
Max Phase: Preclinical
Molecular Formula: C49H58FN9O7S
Molecular Weight: 936.12
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
Standard InChI: InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m0/s1
Standard InChI Key: IVARZBJJMMUJHI-QQCMMSCGSA-N
Associated Targets(Human)
SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MV4-11 (7307 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SK-MEL-5 (47095 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 936.12 | Molecular Weight (Monoisotopic): 935.4164 | AlogP: 5.25 | #Rotatable Bonds: 16 |
| Polar Surface Area: 208.60 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.26 | CX LogP: 3.69 | CX LogD: 3.61 |
| Aromatic Rings: 5 | Heavy Atoms: 67 | QED Weighted: 0.08 | Np Likeness Score: -0.72 |
References
| 1. Tomaselli D, Mautone N, Mai A, Rotili D.. (2020) Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs)., 207 [PMID:32871345] [10.1016/j.ejmech.2020.112750] |
Source
Source(1):