ID: ALA5271388

Max Phase: Preclinical

Molecular Formula: C42H37ClN8O7S

Molecular Weight: 833.33

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C42H37ClN8O7S/c1-21-22(2)59-42-34(21)36(25-11-13-27(43)14-12-25)46-29(37-49-48-23(3)50(37)42)19-33(53)44-17-18-45-38(54)26-9-7-24(8-10-26)20-58-31-6-4-5-28-35(31)41(57)51(40(28)56)30-15-16-32(52)47-39(30)55/h4-14,29-30H,15-20H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1

Standard InChI Key:  IRMWIHLGUKNOJM-UFXYQILXSA-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: 833.33

Molecular Weight (Monoisotopic): 832.2194

AlogP: 4.72

#Rotatable Bonds: 11

Polar Surface Area: 194.05

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.21

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: -0.90

References

1. Ding M, Shao Y, Sun D, Meng S, Zang Y, Zhou Y, Li J, Lu W, Zhu S..  (2023)  Design, synthesis, and biological evaluation of BRD4 degraders.,  78  [PMID:36563515] [10.1016/j.bmc.2022.117134]

Source

Source(1):

• Scientific Literature