3-(5-(6-(4-(4-(5-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)phenyl)piperazin-1-yl)-6-oxohexyloxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA4793485

PubChem CID: 162512399

Max Phase: Preclinical

Molecular Formula: C42H44N8O7S

Molecular Weight: 804.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)CCCCCOc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C42H44N8O7S/c1-58(55,56)33-16-9-28(10-17-33)35-6-5-7-37-44-42(46-50(35)37)43-30-11-13-31(14-12-30)47-21-23-48(24-22-47)39(52)8-3-2-4-25-57-32-15-18-34-29(26-32)27-49(41(34)54)36-19-20-38(51)45-40(36)53/h5-7,9-18,26,36H,2-4,8,19-25,27H2,1H3,(H,43,46)(H,45,51,53)

Standard InChI Key:  NHUXKNRUEJHHIO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4793485

   ---

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: 804.93

Molecular Weight (Monoisotopic): 804.3054

AlogP: 4.59

#Rotatable Bonds: 13

Polar Surface Area: 175.62

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.56

CX Basic pKa: 4.23

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: -1.06

References

1. Kargbo RB.  (2021)  Degradation of Janus Kinase for Potential Application in Immune Response Therapeutics.,  12  (3): [PMID:33738050] [10.1021/acsmedchemlett.1c00058]

Source

Source(1):

• Scientific Literature