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

ID: ALA4560045

PubChem CID: 155510495

Max Phase: Preclinical

Molecular Formula: C48H58F3N7O9

Molecular Weight: 934.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2cc(CN3CCN(CCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)CC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C48H58F3N7O9/c49-48(50,51)35-4-1-3-34(28-35)43(60)54-47-53-40-27-33(8-13-41(40)57(47)36-9-6-32(31-59)7-10-36)30-56-17-15-55(16-18-56)19-20-64-21-22-65-23-24-66-25-26-67-37-11-12-38-39(29-37)46(63)58(45(38)62)42-5-2-14-52-44(42)61/h1,3-4,8,11-13,27-29,32,36,42,59H,2,5-7,9-10,14-26,30-31H2,(H,52,61)(H,53,54,60)/t32-,36+,42?

Standard InChI Key:  XJMXTQCHRXGPQU-MYPICKRYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560045

   ---

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: 934.03

Molecular Weight (Monoisotopic): 933.4248

AlogP: 5.15

#Rotatable Bonds: 20

Polar Surface Area: 177.03

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.08

CX Basic pKa: 7.56

CX LogP: 4.61

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: -1.03

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