| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4754994
Max Phase: Preclinical
Molecular Formula: C49H57F2N9O6S
Molecular Weight: 938.12
Molecule Type: Unknown
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(OCCc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c(F)c2)c1
Standard InChI: InChI=1S/C49H57F2N9O6S/c1-29-42(67-28-54-29)31-11-12-32(25-53-45(63)39-23-34(61)27-60(39)46(64)43(48(2,3)4)55-47(65)49(51)14-15-49)41(22-31)66-20-13-30-9-10-33(36(50)21-30)26-58-16-18-59(19-17-58)38-24-37(56-57-44(38)52)35-7-5-6-8-40(35)62/h5-12,21-22,24,28,34,39,43,61-62H,13-20,23,25-27H2,1-4H3,(H2,52,57)(H,53,63)(H,55,65)/t34-,39+,43-/m1/s1
Standard InChI Key: TWFCHBNLUUPMHG-SQKKEFIPSA-N
Associated Targets(Human)
VHL/Transcription activator BRG1 12 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 938.12 | Molecular Weight (Monoisotopic): 937.4121 | AlogP: 5.56 | #Rotatable Bonds: 15 |
| Polar Surface Area: 199.37 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 6.97 | CX LogP: 4.25 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 67 | QED Weighted: 0.09 | Np Likeness Score: -0.75 |
References
| 1. Kargbo RB. (2020) SMARCA2/4 PROTAC for Targeted Protein Degradation and Cancer Therapy., 11 (10): [PMID:33062156] [10.1021/acsmedchemlett.0c00347] |
Source
Source(1):