ID: ALA5182667

Max Phase: Preclinical

Molecular Formula: C45H48N10O5

Molecular Weight: 808.94

Associated Items:

Representations

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

Associated Targets(Human)

CDK12 Tchem Cereblon/Cyclin-dependent kinase 12 (70 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK13 Tchem CRBN/CDK13 (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 808.94Molecular Weight (Monoisotopic): 808.3809AlogP: 4.61#Rotatable Bonds: 11
Polar Surface Area: 183.11Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 15HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.61CX Basic pKa: 3.70CX LogP: 2.78CX LogD: 2.78
Aromatic Rings: 4Heavy Atoms: 60QED Weighted: 0.16Np Likeness Score: -1.36

References

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