ID: ALA4227162

Max Phase: Preclinical

Molecular Formula: C56H71ClN12O10S2

Molecular Weight: 1171.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCc2cn(CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H71ClN12O10S2/c1-34-36(3)81-55-48(34)49(39-12-14-41(57)15-13-39)61-44(52-65-63-37(4)69(52)55)27-46(71)58-16-17-67-29-42(64-66-67)31-78-24-22-76-20-18-75-19-21-77-23-25-79-32-47(72)62-51(56(5,6)7)54(74)68-30-43(70)26-45(68)53(73)59-28-38-8-10-40(11-9-38)50-35(2)60-33-80-50/h8-15,29,33,43-45,51,70H,16-28,30-32H2,1-7H3,(H,58,71)(H,59,73)(H,62,72)/t43-,44+,45+,51-/m1/s1

Standard InChI Key:  VACBBPVTGHKINF-WQZGMAASSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1171.84

Molecular Weight (Monoisotopic): 1170.4546

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. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature