N-(5-((4-((4-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yloxy)cyclohexyl)methyl)piperazin-1-yl)methyl)-1-((1s,4s)-4-(hydroxymethyl)cyclohexyl)-1H-benzo[d]imidazol-2-yl)-3-(trifluoromethyl)benzamide

ID: ALA4570072

PubChem CID: 138656676

Max Phase: Preclinical

Molecular Formula: C47H52F3N7O7

Molecular Weight: 883.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3ccc(OC4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7[C@H]6CC[C@@H](CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C47H52F3N7O7/c48-47(49,50)32-3-1-2-31(23-32)42(60)53-46-51-38-22-30(8-15-39(38)56(46)33-9-4-29(27-58)5-10-33)26-55-20-18-54(19-21-55)25-28-6-11-34(12-7-28)64-35-13-14-36-37(24-35)45(63)57(44(36)62)40-16-17-41(59)52-43(40)61/h1-3,8,13-15,22-24,28-29,33-34,40,58H,4-7,9-12,16-21,25-27H2,(H,51,53,60)(H,52,59,61)/t28?,29-,33+,34?,40?

Standard InChI Key:  GJIIIDVZDSQGAB-XZRXIYCMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570072

   ---

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: 883.97

Molecular Weight (Monoisotopic): 883.3880

AlogP: 6.19

#Rotatable Bonds: 11

Polar Surface Area: 166.41

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.57

CX LogP: 5.76

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.15

Np Likeness Score: -0.90

References

1. Kargbo RB..  (2019)  PROTAC Degradation of IRAK4 for the Treatment of Neurodegenerative and Cardiovascular Diseases.,  10  (9): [PMID:31531192] [10.1021/acsmedchemlett.9b00385]

Source

Source(1):

• Scientific Literature