ID: ALA5191950

Max Phase: Preclinical

Molecular Formula: C77H96ClF3N10O10S4

Molecular Weight: 1542.39

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)N(C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CCC(C)(C)C7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C2)cc1

Standard InChI:  InChI=1S/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-72(95)57-44-69(94)91(48-57)74(97)71(75(3,4)5)85-67(92)16-12-9-13-17-68(93)90-42-36-87(37-43-90)35-33-60(49-102-62-14-10-8-11-15-62)84-65-31-30-63(45-66(65)104(98,99)77(79,80)81)105(100,101)86-73(96)56-24-28-61(29-25-56)89-40-38-88(39-41-89)47-58-46-76(6,7)34-32-64(58)54-22-26-59(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,57,60,69,71,84,94H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,95)(H,85,92)(H,86,96)/t51-,57+,60+,69+,71+/m0/s1

Standard InChI Key:  XPUIFJODPVPDNY-ADJBKGPZSA-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: 1542.39

Molecular Weight (Monoisotopic): 1540.5834

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. Zhong Y, Chi F, Wu H, Liu Y, Xie Z, Huang W, Shi W, Qian H..  (2022)  Emerging targeted protein degradation tools for innovative drug discovery: From classical PROTACs to the novel and beyond.,  231  [PMID:35092900] [10.1016/j.ejmech.2022.114142]

Source

Source(1):

• Scientific Literature