ID: ALA5268063

Max Phase: Preclinical

Molecular Formula: C44H41ClN8O7S

Molecular Weight: 861.38

Representations

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

Standard InChI:  InChI=1S/C44H41ClN8O7S/c1-23-24(2)61-44-36(23)38(27-13-15-29(45)16-14-27)48-31(39-51-50-25(3)52(39)44)21-35(55)46-19-4-5-20-47-40(56)28-11-9-26(10-12-28)22-60-33-8-6-7-30-37(33)43(59)53(42(30)58)32-17-18-34(54)49-41(32)57/h6-16,31-32H,4-5,17-22H2,1-3H3,(H,46,55)(H,47,56)(H,49,54,57)/t31-,32?/m0/s1

Standard InChI Key:  GSUSWGRLBKUPJT-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: 861.38

Molecular Weight (Monoisotopic): 860.2507

AlogP: 5.50

#Rotatable Bonds: 13

Polar Surface Area: 194.05

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.44

CX LogP: 4.54

CX LogD: 4.53

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.87

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