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

ID: ALA5178057

PubChem CID: 164887577

Max Phase: Preclinical

Molecular Formula: C45H46N10O6

Molecular Weight: 822.93

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C(=O)CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1

Standard InChI:  InChI=1S/C45H46N10O6/c46-25-30-6-18-39(48-27-30)50-31-7-10-34(11-8-31)54(45(61)49-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)52-20-22-53(23-21-52)41(57)28-47-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38,47H,7-8,10-11,17,19-23,26,28H2,(H,48,50)(H,49,61)(H,51,56,58)/t31-,34-,38?

Standard InChI Key:  XTFJBIUTOVUAPR-OAOGRQANSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178057

   ---

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: 822.93

Molecular Weight (Monoisotopic): 822.3602

AlogP: 4.25

#Rotatable Bonds: 11

Polar Surface Area: 200.18

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 3.70

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.16

Np Likeness Score: -1.51

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