2-(4-(4-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino)pyrimidin-2-ylamino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(14-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)-3,6,9,12-tetraoxatetradecyl)acetamide

ID: ALA4544681

PubChem CID: 154959640

Max Phase: Preclinical

Molecular Formula: C53H68ClN9O12S

Molecular Weight: 1090.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C53H68ClN9O12S/c1-33(2)75-44-30-38(35(5)29-42(44)59-53-57-31-39(54)49(61-53)58-40-10-6-7-12-45(40)76(69,70)34(3)4)36-15-19-62(20-16-36)32-47(65)56-18-22-72-24-26-74-28-27-73-25-23-71-21-17-55-41-11-8-9-37-48(41)52(68)63(51(37)67)43-13-14-46(64)60-50(43)66/h6-12,29-31,33-34,36,43,55H,13-28,32H2,1-5H3,(H,56,65)(H,60,64,66)(H2,57,58,59,61)

Standard InChI Key:  QTBMHRVZWBBKIB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4544681

   ---

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: 1090.70

Molecular Weight (Monoisotopic): 1089.4397

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kargbo RB..  (2019)  PROTACs and Targeted Protein Degradation for Treating ALK-Mediated Cancers.,  10  (8): [PMID:31413792] [10.1021/acsmedchemlett.9b00296]

Source

Source(1):

• Scientific Literature