ID: ALA4764130

Max Phase: Preclinical

Molecular Formula: C52H65ClN10O11S

Molecular Weight: 1073.67

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C52H65ClN10O11S/c1-31(2)74-42-28-36(33(5)27-40(42)59-52-56-29-37(53)48(61-52)58-38-10-6-7-12-43(38)75(70,71)32(3)4)34-15-20-62(21-16-34)22-17-44(64)55-19-24-73-26-25-72-23-18-54-30-46(66)57-39-11-8-9-35-47(39)51(69)63(50(35)68)41-13-14-45(65)60-49(41)67/h6-12,27-29,31-32,34,41,54H,13-26,30H2,1-5H3,(H,55,64)(H,57,66)(H,60,65,67)(H2,56,58,59,61)

Standard InChI Key:  OOLZSXPEPPATOF-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: 1073.67

Molecular Weight (Monoisotopic): 1072.4244

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