3-Benzyl-1-((1r,4r)-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-(4-(piperazin-1-yl)phenyl)urea

ID: ALA5203891

Chembl Id: CHEMBL5203891

PubChem CID: 168293474

Max Phase: Preclinical

Molecular Formula: C30H35N7O

Molecular Weight: 509.66

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCNCC4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C30H35N7O/c31-20-24-6-15-29(33-22-24)35-25-7-9-27(10-8-25)37(30(38)34-21-23-4-2-1-3-5-23)28-13-11-26(12-14-28)36-18-16-32-17-19-36/h1-6,11-15,22,25,27,32H,7-10,16-19,21H2,(H,33,35)(H,34,38)/t25-,27-

Standard InChI Key:  WPPUBDVNNNQJAC-DUYHBEBVSA-N

Alternative Forms

1. Parent:

   

   ALA5203891

   ---

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

Calculated Properties

Molecular Weight: 509.66

Molecular Weight (Monoisotopic): 509.2903

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 96.32

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 3.87

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.71

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

Source(1):

• Scientific Literature