ID: ALA4159122

Max Phase: Preclinical

Molecular Formula: C56H74ClN9O13S

Molecular Weight: 1148.78

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)N(C)C2=O)C3=O)CC1

Standard InChI:  InChI=1S/C56H74ClN9O13S/c1-36(2)79-47-33-41(38(5)32-45(47)62-56-60-34-42(57)52(63-56)61-43-11-7-8-13-48(43)80(72,73)37(3)4)39-16-20-65(21-17-39)35-49(67)59-19-23-75-25-27-77-29-31-78-30-28-76-26-24-74-22-18-58-44-12-9-10-40-51(44)55(71)66(53(40)69)46-14-15-50(68)64(6)54(46)70/h7-13,32-34,36-37,39,46,58H,14-31,35H2,1-6H3,(H,59,67)(H2,60,61,62,63)

Standard InChI Key:  FJENVUIMZATFSE-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: 1148.78

Molecular Weight (Monoisotopic): 1147.4815

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]

Source

Source(1):

• Scientific Literature