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ID: ALA5182667
Max Phase: Preclinical
Molecular Formula: C45H48N10O5
Molecular Weight: 808.94
Associated Items:
ID: ALA5182667
Max Phase: Preclinical
Molecular Formula: C45H48N10O5
Molecular Weight: 808.94
Associated Items:
Canonical SMILES: N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C(=O)CNc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1
Standard InChI: InChI=1S/C45H48N10O5/c46-25-31-6-18-40(48-27-31)50-33-7-10-36(11-8-33)55(45(60)49-26-30-4-2-1-3-5-30)37-14-12-35(13-15-37)52-20-22-53(23-21-52)42(57)28-47-34-9-16-38-32(24-34)29-54(44(38)59)39-17-19-41(56)51-43(39)58/h1-6,9,12-16,18,24,27,33,36,39,47H,7-8,10-11,17,19-23,26,28-29H2,(H,48,50)(H,49,60)(H,51,56,58)/t33-,36-,39?
Standard InChI Key: BZWXDODDFPHMGW-QROZWMMOSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 808.94 | Molecular Weight (Monoisotopic): 808.3809 | AlogP: 4.61 | #Rotatable Bonds: 11 |
Polar Surface Area: 183.11 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.61 | CX Basic pKa: 3.70 | CX LogP: 2.78 | CX LogD: 2.78 |
Aromatic Rings: 4 | Heavy Atoms: 60 | QED Weighted: 0.16 | Np Likeness Score: -1.36 |
1. Yang J, Chang Y, Tien JC, Wang Z, Zhou Y, Zhang P, Huang W, Vo J, Apel IJ, Wang C, Zeng VZ, Cheng Y, Li S, Wang GX, Chinnaiyan AM, Ding K.. (2022) Discovery of a Highly Potent and Selective Dual PROTAC Degrader of CDK12 and CDK13., 65 (16.0): [PMID:35938508] [10.1021/acs.jmedchem.2c00384] |
Source(1):