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ID: ALA5087367
Max Phase: Preclinical
Molecular Formula: C77H96ClF3N10O10S4
Molecular Weight: 1542.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)ccc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-73(96)66-44-61(92)48-91(66)74(97)71(75(3,4)5)85-68(93)16-12-9-13-17-69(94)90-42-36-87(37-43-90)35-33-59(49-102-62-14-10-8-11-15-62)84-65-45-63(30-31-67(65)104(98,99)77(79,80)81)105(100,101)86-72(95)56-24-28-60(29-25-56)89-40-38-88(39-41-89)47-57-46-76(6,7)34-32-64(57)54-22-26-58(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,59,61,66,71,84,92H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,96)(H,85,93)(H,86,95)/t51-,59+,61+,66-,71+/m0/s1
Standard InChI Key: SFFPCNJXSDCYII-REQIQPEASA-N
Associated Targets(Human)
BCL2L1 Tchem VHL/Bcl-2-like protein 1 (67 Activities)
RS4-11 (1012 Activities)
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MOLT-4 (49676 Activities)
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BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
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BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
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BCL2 Tclin VHL/Apoptosis regulator Bcl-2 (38 Activities)
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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 |
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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: 1542.39 | Molecular Weight (Monoisotopic): 1540.5834 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Pal P, Thummuri D, Lv D, Liu X, Zhang P, Hu W, Poddar SK, Hua N, Khan S, Yuan Y, Zhang X, Zhou D, Zheng G.. (2021) Discovery of a Novel BCL-XL PROTAC Degrader with Enhanced BCL-2 Inhibition., 64 (19.0): [PMID:34533954] [10.1021/acs.jmedchem.1c00517] |
Source
Source(1):