ID: ALA4743068

Max Phase: Preclinical

Molecular Formula: C50H62ClN9O10S

Molecular Weight: 1016.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C50H62ClN9O10S/c1-30(2)70-41-28-35(32(5)27-39(41)56-50-54-29-36(51)46(58-50)55-37-10-6-7-12-42(37)71(66,67)31(3)4)33-15-20-59(21-16-33)22-17-43(61)53-19-24-69-26-25-68-23-18-52-38-11-8-9-34-45(38)49(65)60(48(34)64)40-13-14-44(62)57-47(40)63/h6-12,27-31,33,40,52H,13-26H2,1-5H3,(H,53,61)(H,57,62,63)(H2,54,55,56,58)

Standard InChI Key:  NJKOJIFQSVZCTA-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: 1016.62

Molecular Weight (Monoisotopic): 1015.4029

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