ID: ALA5270258

Max Phase: Preclinical

Molecular Formula: C33H45ClN6O5S

Molecular Weight: 673.28

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOCC(=O)NC(C)C(C)(C)C)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C33H45ClN6O5S/c1-20-21(2)46-32-29(20)30(24-8-10-25(34)11-9-24)37-26(31-39-38-23(4)40(31)32)18-27(41)35-12-13-43-14-15-44-16-17-45-19-28(42)36-22(3)33(5,6)7/h8-11,22,26H,12-19H2,1-7H3,(H,35,41)(H,36,42)/t22?,26-/m0/s1

Standard InChI Key:  ZOELULNVXJZAEW-XGCAABAXSA-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: 673.28

Molecular Weight (Monoisotopic): 672.2861

AlogP: 4.91

#Rotatable Bonds: 15

Polar Surface Area: 128.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.32

CX LogP: 4.27

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -1.10

References

1. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y..  (2022)  A comprehensive review of BET-targeting PROTACs for cancer therapy.,  73  [PMID:36202064] [10.1016/j.bmc.2022.117033]

Source

Source(1):

• Scientific Literature