5-(4-(4-(3-Benzyl-1-((1r,4r)-4-((5-cyanopyridin-2-yl)amino)-cyclohexyl)ureido)phenyl)piperazin-1-yl)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)pentanamide

ID: ALA5171302

PubChem CID: 168269317

Max Phase: Preclinical

Molecular Formula: C48H52N10O6

Molecular Weight: 865.01

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(CCCCC(=O)Nc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1

Standard InChI: InChI=1S/C48H52N10O6/c49-29-33-9-21-42(50-31-33)52-34-10-13-37(14-11-34)57(48(64)51-30-32-6-2-1-3-7-32)38-17-15-36(16-18-38)56-26-24-55(25-27-56)23-5-4-8-43(59)53-35-12-19-39-40(28-35)47(63)58(46(39)62)41-20-22-44(60)54-45(41)61/h1-3,6-7,9,12,15-19,21,28,31,34,37,41H,4-5,8,10-11,13-14,20,22-27,30H2,(H,50,52)(H,51,64)(H,53,59)(H,54,60,61)/t34-,37-,41?

Standard InChI Key: BRIUWCZHVMDKKN-GLKNQGKBSA-N

Molfile:

 
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M  END

Associated Targets(Human)

CDK12 Tchem Cereblon/Cyclin-dependent kinase 12 (70 Activities)

Discover Target: CDK12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK13 Tchem CRBN/CDK13 (50 Activities)

Discover Target: CDK13

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 865.01	Molecular Weight (Monoisotopic): 864.4071	AlogP: 5.42	#Rotatable Bonds: 14
Polar Surface Area: 200.18	Molecular Species: NEUTRAL	HBA: 11	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 7.97	CX LogP: 4.18	CX LogD: 3.51
Aromatic Rings: 4	Heavy Atoms: 64	QED Weighted: 0.09	Np Likeness Score: -1.48

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]

5-(4-(4-(3-Benzyl-1-((1r,4r)-4-((5-cyanopyridin-2-yl)amino)-cyclohexyl)ureido)phenyl)piperazin-1-yl)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)pentanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source