ID: ALA4536024

Max Phase: Preclinical

Molecular Formula: C58H78ClN11O9S2

Molecular Weight: 1172.92

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI:  InChI=1S/C58H78ClN11O9S2/c1-38-14-13-15-44(59)51(38)67-55(75)46-35-61-57(81-46)65-47-33-48(64-40(3)63-47)68-22-24-69(25-23-68)50(73)17-10-8-12-27-78-29-31-79-30-28-77-26-11-7-9-16-49(72)66-53(58(4,5)6)56(76)70-36-43(71)32-45(70)54(74)60-34-41-18-20-42(21-19-41)52-39(2)62-37-80-52/h13-15,18-21,33,35,37,43,45,53,71H,7-12,16-17,22-32,34,36H2,1-6H3,(H,60,74)(H,66,72)(H,67,75)(H,61,63,64,65)/t43-,45+,53-/m1/s1

Standard InChI Key:  HDJLEUZTOSGRLD-YFUJKFBNSA-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: 1172.92

Molecular Weight (Monoisotopic): 1171.5114

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. Zhao Q, Ren C, Liu L, Chen J, Shao Y, Sun N, Sun R, Kong Y, Ding X, Zhang X, Xu Y, Yang B, Yin Q, Yang X, Jiang B..  (2019)  Discovery of SIAIS178 as an Effective BCR-ABL Degrader by Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.,  62  (20): [PMID:31539241] [10.1021/acs.jmedchem.9b01264]

Source

Source(1):

• Scientific Literature