ID: ALA4741115

Max Phase: Preclinical

Molecular Formula: C50H61ClN10O9S

Molecular Weight: 1013.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C50H61ClN10O9S/c1-29(2)70-40-26-34(31(5)25-38(40)57-50-54-27-35(51)46(59-50)56-36-12-6-7-14-41(36)71(68,69)30(3)4)32-17-22-60(23-18-32)24-19-42(62)53-21-9-8-20-52-28-44(64)55-37-13-10-11-33-45(37)49(67)61(48(33)66)39-15-16-43(63)58-47(39)65/h6-7,10-14,25-27,29-30,32,39,52H,8-9,15-24,28H2,1-5H3,(H,53,62)(H,55,64)(H,58,63,65)(H2,54,56,57,59)

Standard InChI Key:  XFOUZMHZPQENDL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1013.62

Molecular Weight (Monoisotopic): 1012.4032

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. Yan G,Zhong X,Yue L,Pu C,Shan H,Lan S,Zhou M,Hou X,Yang J,Li R.  (2021)  Discovery of a PROTAC targeting ALK with in vivo activity.,  212  [PMID:33453602] [10.1016/j.ejmech.2020.113150]

Source

Source(1):

• Scientific Literature