ID: ALA4165519

Max Phase: Preclinical

Molecular Formula: C55H72ClN9O13S

Molecular Weight: 1134.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C55H72ClN9O13S/c1-35(2)78-46-32-40(37(5)31-44(46)61-55-59-33-41(56)51(63-55)60-42-10-6-7-12-47(42)79(71,72)36(3)4)38-15-19-64(20-16-38)34-49(67)58-18-22-74-24-26-76-28-30-77-29-27-75-25-23-73-21-17-57-43-11-8-9-39-50(43)54(70)65(53(39)69)45-13-14-48(66)62-52(45)68/h6-12,31-33,35-36,38,45,57H,13-30,34H2,1-5H3,(H,58,67)(H,62,66,68)(H2,59,60,61,63)

Standard InChI Key:  VEKJQNCZEPLNJF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1134.75

Molecular Weight (Monoisotopic): 1133.4659

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. Zhang C, Han XR, Yang X, Jiang B, Liu J, Xiong Y, Jin J..  (2018)  Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK).,  151  [PMID:29627725] [10.1016/j.ejmech.2018.03.071]

2. 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