N-(7-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-ylamino)heptyl)-2-(4-(4-(5-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)phenyl)piperazin-1-yl)acetamide

ID: ALA4786620

PubChem CID: 155178298

Max Phase: Preclinical

Molecular Formula: C45H50N10O7S

Molecular Weight: 875.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1

Standard InChI:  InChI=1S/C45H50N10O7S/c1-63(61,62)34-17-10-30(11-18-34)37-8-7-9-39-49-45(51-55(37)39)48-31-12-15-33(16-13-31)53-26-24-52(25-27-53)29-41(57)47-23-6-4-2-3-5-22-46-32-14-19-35-36(28-32)44(60)54(43(35)59)38-20-21-40(56)50-42(38)58/h7-19,28,38,46H,2-6,20-27,29H2,1H3,(H,47,57)(H,48,51)(H,50,56,58)

Standard InChI Key:  RHXUHSPQKVXUGJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4786620

   ---

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: 875.02

Molecular Weight (Monoisotopic): 874.3585

AlogP: 4.25

#Rotatable Bonds: 17

Polar Surface Area: 207.52

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 6.48

CX LogP: 3.77

CX LogD: 3.72

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -1.35

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