ID: ALA5277943

Max Phase: Preclinical

Molecular Formula: C42H39ClN8O6S

Molecular Weight: 819.34

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C42H39ClN8O6S/c1-22-23(2)58-42-36(22)37(26-11-13-28(43)14-12-26)46-31(38-49-48-24(3)51(38)42)19-35(53)44-17-18-45-39(54)27-9-7-25(8-10-27)21-57-33-6-4-5-29-30(33)20-50(41(29)56)32-15-16-34(52)47-40(32)55/h4-14,31-32H,15-21H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t31-,32?/m0/s1

Standard InChI Key:  NEFJLFARYYTEQY-CYZZXXEPSA-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: 819.34

Molecular Weight (Monoisotopic): 818.2402

AlogP: 5.08

#Rotatable Bonds: 11

Polar Surface Area: 176.98

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 4.21

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.12

Np Likeness Score: -0.77

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