ID: ALA5219952

Max Phase: Preclinical

Molecular Formula: C83H103N21O14S2

Molecular Weight: 1683.00

Representations

Canonical SMILES:  Cc1cc(Nc2ncc(N)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@@H](C(=O)N2C[C@H](OC(=O)CCCCn3cc(CNC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C83H103N21O14S2/c1-46(2)117-65-38-59(48(5)36-63(65)95-82-89-42-60(84)74(98-82)93-61-16-11-12-17-66(61)120(115,116)47(3)4)52-31-34-102(35-32-52)69(107)19-15-18-68(106)96-73(83(8,9)10)79(112)104-44-58(37-64(104)77(110)91-49(6)51-21-23-53(24-22-51)72-50(7)90-45-119-72)118-70(108)20-13-14-33-103-43-57(100-101-103)41-87-67(105)30-29-62(80(113)114)94-76(109)54-25-27-55(28-26-54)86-39-56-40-88-75-71(92-56)78(111)99-81(85)97-75/h11-12,16-17,21-28,36,38,40,42-43,45-47,49,52,58,62,64,73,86H,13-15,18-20,29-35,37,39,41,44,84H2,1-10H3,(H,87,105)(H,91,110)(H,94,109)(H,96,106)(H,113,114)(H2,89,93,95,98)(H3,85,88,97,99,111)/t49-,58+,62?,64-,73-/m0/s1

Standard InChI Key:  MTDVVGALSYYLLM-PUSOZZSISA-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: 1683.00

Molecular Weight (Monoisotopic): 1681.7435

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. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature