N-[2-[[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]amino]ethyl]-N'-[[3-[[4-(4-fluoro-2-methoxy-phenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-$l^{6}-sulfanylidene]nonanediamide

ID: ALA4854353

PubChem CID: 164613470

Max Phase: Preclinical

Molecular Formula: C42H46FN9O8S

Molecular Weight: 855.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1

Standard InChI:  InChI=1S/C42H46FN9O8S/c1-60-33-23-27(43)16-17-29(33)38-46-25-47-42(50-38)48-28-11-8-10-26(22-28)24-61(2,59)51-36(55)15-7-5-3-4-6-14-34(53)45-21-20-44-31-13-9-12-30-37(31)41(58)52(40(30)57)32-18-19-35(54)49-39(32)56/h8-13,16-17,22-23,25,32,44H,3-7,14-15,18-21,24H2,1-2H3,(H,45,53)(H,49,54,56)(H,46,47,48,50)

Standard InChI Key:  SRVYTIFEXUTLAJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854353

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 855.95

Molecular Weight (Monoisotopic): 855.3174

AlogP: 4.91

#Rotatable Bonds: 19

Polar Surface Area: 231.11

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: 2.42

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: -0.97

References

1. Qiu X, Li Y, Yu B, Ren J, Huang H, Wang M, Ding H, Li Z, Wang J, Bian J..  (2021)  Discovery of selective CDK9 degraders with enhancing antiproliferative activity through PROTAC conversion.,  211  [PMID:33338869] [10.1016/j.ejmech.2020.113091]

Source

Source(1):

• Scientific Literature