ID: ALA5290363

Max Phase: Preclinical

Molecular Formula: C44H43ClN8O6S

Molecular Weight: 847.40

Representations

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

Standard InChI:  InChI=1S/C44H43ClN8O6S/c1-24-25(2)60-44-38(24)39(28-13-15-30(45)16-14-28)48-33(40-51-50-26(3)53(40)44)21-37(55)46-19-4-5-20-47-41(56)29-11-9-27(10-12-29)23-59-35-8-6-7-31-32(35)22-52(43(31)58)34-17-18-36(54)49-42(34)57/h6-16,33-34H,4-5,17-23H2,1-3H3,(H,46,55)(H,47,56)(H,49,54,57)/t33-,34?/m0/s1

Standard InChI Key:  MEQLBRSLBFMLCZ-CDRRMRQFSA-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: 847.40

Molecular Weight (Monoisotopic): 846.2715

AlogP: 5.86

#Rotatable Bonds: 13

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: 4.44

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.74

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