ID: ALA5178992

Max Phase: Preclinical

Molecular Formula: C54H59ClN10O6S2

Molecular Weight: 1043.72

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2Cc3cc(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3C2=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H59ClN10O6S2/c1-29-31(3)73-53-45(29)46(34-15-17-37(55)18-16-34)59-41(49-62-61-32(4)65(49)53)24-44(68)58-38-19-20-40-36(22-38)26-63(51(40)70)21-9-8-10-43(67)60-48(54(5,6)7)52(71)64-27-39(66)23-42(64)50(69)56-25-33-11-13-35(14-12-33)47-30(2)57-28-72-47/h11-20,22,28,39,41-42,48,66H,8-10,21,23-27H2,1-7H3,(H,56,69)(H,58,68)(H,60,67)/t39-,41+,42+,48-/m1/s1

Standard InChI Key:  RBOWTCJXEYRYAQ-NMNKMPBPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1043.72

Molecular Weight (Monoisotopic): 1042.3749

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. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature