ID: ALA5284006

Max Phase: Preclinical

Molecular Formula: C43H39ClN8O7S

Molecular Weight: 847.35

Representations

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

Standard InChI:  InChI=1S/C43H39ClN8O7S/c1-22-23(2)60-43-35(22)37(26-12-14-28(44)15-13-26)47-30(38-50-49-24(3)51(38)43)20-34(54)45-18-5-19-46-39(55)27-10-8-25(9-11-27)21-59-32-7-4-6-29-36(32)42(58)52(41(29)57)31-16-17-33(53)48-40(31)56/h4,6-15,30-31H,5,16-21H2,1-3H3,(H,45,54)(H,46,55)(H,48,53,56)/t30-,31?/m0/s1

Standard InChI Key:  YAGRQNPAJXKXTD-FSRLHOSWSA-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: 847.35

Molecular Weight (Monoisotopic): 846.2351

AlogP: 5.11

#Rotatable Bonds: 12

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: 4.30

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: -0.89

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