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ID: ALA5186485
Max Phase: Preclinical
Molecular Formula: C46H51FN8O8
Molecular Weight: 862.96
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C46H51FN8O8/c47-34-18-17-29(27-36-30-12-8-9-13-31(30)42(59)52-51-36)26-33(34)44(61)54-24-22-53(23-25-54)40(58)16-7-5-3-1-2-4-6-10-21-48-28-39(57)49-35-15-11-14-32-41(35)46(63)55(45(32)62)37-19-20-38(56)50-43(37)60/h8-9,11-15,17-18,26,37,48H,1-7,10,16,19-25,27-28H2,(H,49,57)(H,52,59)(H,50,56,60)
Standard InChI Key: XWKNVYAPUMCWRU-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-436 (532 Activities)
CAPAN-1 (772 Activities)
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MDA-MB-468 (9477 Activities)
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MDA-MB-231 (73002 Activities)
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PARP1 Tclin Cereblon/PARP1 (186 Activities)
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PARP2 Tclin CRBN/PARP2 (1 Activities)
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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
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L02 (4864 Activities)
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HeLa (62764 Activities)
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HepG2 (196354 Activities)
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NCI-H2228 (1030 Activities)
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NCI-H3122 (436 Activities)
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SW620/5-FU (115 Activities)
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MV4-11 (7307 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: 862.96 | Molecular Weight (Monoisotopic): 862.3814 | AlogP: 4.08 | #Rotatable Bonds: 18 |
| Polar Surface Area: 211.05 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 8.63 | CX LogP: 3.74 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 63 | QED Weighted: 0.08 | Np Likeness Score: -1.06 |
References
| 1. Pu C, Wang S, Luo D, Liu Y, Ma X, Zhang H, Yu S, Lan S, Huang Q, Deng R, He X, Li R.. (2022) Synthesis and biological evaluation of a tumor-selective degrader of PARP1., 69 [PMID:35780655] [10.1016/j.bmc.2022.116908] |
Source
Source(1):