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ID: ALA5077514
Max Phase: Preclinical
Molecular Formula: C80H102ClF3N10O11S4
Molecular Weight: 1600.47
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)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C80H102ClF3N10O11S4/c1-54(56-20-22-58(23-21-56)73-55(2)86-53-107-73)87-76(99)69-46-64(95)50-94(69)77(100)74(78(3,4)5)89-72(97)19-15-10-8-7-9-14-18-71(96)85-52-79(6)36-34-67(57-24-28-61(81)29-25-57)60(48-79)49-92-38-40-93(41-39-92)63-30-26-59(27-31-63)75(98)90-109(103,104)66-32-33-68(70(47-66)108(101,102)80(82,83)84)88-62(35-37-91-42-44-105-45-43-91)51-106-65-16-12-11-13-17-65/h11-13,16-17,20-33,47,53-54,62,64,69,74,88,95H,7-10,14-15,18-19,34-46,48-52H2,1-6H3,(H,85,96)(H,87,99)(H,89,97)(H,90,98)/t54-,62+,64+,69-,74+,79+/m0/s1
Standard InChI Key: CWIUDSZQDVZITQ-QFNMACOTSA-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 1600.47 | Molecular Weight (Monoisotopic): 1598.6253 | 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):