ID: ALA5205174

Max Phase: Preclinical

Molecular Formula: C53H58FN5O10S

Molecular Weight: 976.14

Representations

Canonical SMILES:  COC(=O)c1c(C)c(-c2ccc(-c3ccc(OCCOCCOCCOC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2)nc2ccc(F)cc12

Standard InChI:  InChI=1S/C53H58FN5O10S/c1-32-45(51(63)65-6)42-27-39(54)17-20-43(42)57-46(32)37-13-11-35(12-14-37)36-15-18-41(19-16-36)68-25-23-66-21-22-67-24-26-69-52(64)58-48(53(3,4)5)50(62)59-30-40(60)28-44(59)49(61)55-29-34-7-9-38(10-8-34)47-33(2)56-31-70-47/h7-20,27,31,40,44,48,60H,21-26,28-30H2,1-6H3,(H,55,61)(H,58,64)/t40-,44+,48-/m1/s1

Standard InChI Key:  DCXNONVVSUOEOW-CCFFUHLCSA-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: 976.14

Molecular Weight (Monoisotopic): 975.3888

AlogP: 8.07

#Rotatable Bonds: 19

Polar Surface Area: 187.74

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.24

CX Basic pKa: 2.65

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.69

References

1. Wang C, Zhang Y, Wang J, Xing D..  (2022)  VHL-based PROTACs as potential therapeutic agents: Recent progress and perspectives.,  227  [PMID:34656901] [10.1016/j.ejmech.2021.113906]

Source

Source(1):

• Scientific Literature