| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782828
Max Phase: Preclinical
Molecular Formula: C50H60FN9O7S
Molecular Weight: 950.15
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(OCCCOc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
Standard InChI: InChI=1S/C50H60FN9O7S/c1-31-43(68-30-54-31)33-12-13-34(27-53-46(63)40-25-35(61)29-60(40)47(64)44(49(2,3)4)55-48(65)50(51)16-17-50)42(24-33)67-23-7-22-66-36-14-10-32(11-15-36)28-58-18-20-59(21-19-58)39-26-38(56-57-45(39)52)37-8-5-6-9-41(37)62/h5-6,8-15,24,26,30,35,40,44,61-62H,7,16-23,25,27-29H2,1-4H3,(H2,52,57)(H,53,63)(H,55,65)/t35-,40+,44-/m1/s1
Standard InChI Key: LPYXXDVKMQAWIP-HOPMZIQWSA-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: 950.15 | Molecular Weight (Monoisotopic): 949.4320 | AlogP: 5.64 | #Rotatable Bonds: 17 |
| 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: 7.27 | CX LogP: 3.75 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 68 | QED Weighted: 0.07 | Np Likeness Score: -0.68 |
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):