ID: ALA4785681

Max Phase: Preclinical

Molecular Formula: C51H63ClN10O10S

Molecular Weight: 1043.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C51H63ClN10O10S/c1-30(2)72-41-28-35(32(5)27-39(41)58-51-55-29-36(52)47(60-51)57-37-10-6-7-12-42(37)73(69,70)31(3)4)33-16-22-61(23-17-33)24-18-43(63)54-21-26-71-25-20-53-19-15-45(65)56-38-11-8-9-34-46(38)50(68)62(49(34)67)40-13-14-44(64)59-48(40)66/h6-12,27-31,33,40,53H,13-26H2,1-5H3,(H,54,63)(H,56,65)(H,59,64,66)(H2,55,57,58,60)

Standard InChI Key:  GOMBJIHJBAGEMJ-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: 1043.64

Molecular Weight (Monoisotopic): 1042.4138

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