| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755293
Max Phase: Preclinical
Molecular Formula: C49H58FN9O6S
Molecular Weight: 920.12
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)cc2)c1
Standard InChI: InChI=1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1
Standard InChI Key: UTZVLJZPTDCKCT-XBPZXCMESA-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: 920.12 | Molecular Weight (Monoisotopic): 919.4215 | AlogP: 5.42 | #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: 7.55 | CX LogP: 3.99 | CX LogD: 3.81 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.09 | Np Likeness Score: -0.63 |
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):