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ID: ALA5283948
Max Phase: Preclinical
Molecular Formula: C46H48ClF3N8O7S
Molecular Weight: 949.45
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C46H48ClF3N8O7S/c1-26-39(66-25-54-26)28-9-7-27(8-10-28)23-53-42(62)37-21-31(59)24-58(37)43(63)40(45(2,3)4)57-38(60)6-5-18-52-41(61)36-22-33(17-19-51-36)65-32-14-11-29(12-15-32)55-44(64)56-30-13-16-35(47)34(20-30)46(48,49)50/h7-17,19-20,22,25,31,37,40,59H,5-6,18,21,23-24H2,1-4H3,(H,52,61)(H,53,62)(H,57,60)(H2,55,56,64)/t31-,37+,40-/m1/s1
Standard InChI Key: DQWLHVNWDUFZCJ-JGTDPZFESA-N
Associated Targets(Human)
EA.hy 926 (491 Activities)
HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 949.45 | Molecular Weight (Monoisotopic): 948.3007 | AlogP: 7.94 | #Rotatable Bonds: 15 |
| Polar Surface Area: 203.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 4.02 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.06 | Np Likeness Score: -0.99 |
References
| 1. Si R, Liu N, Wang J, Zhang Q, Li Y, Pan X, Zhang J.. (2023) Discovery of selective platelet-derived growth factor receptor-beta (PDGFR-β) bifunctional small-molecule degraders., 77 [PMID:36508995] [10.1016/j.bmc.2022.117115] |
Source
Source(1):