ID: ALA5285715

Max Phase: Preclinical

Molecular Formula: C45H43ClN8O7S

Molecular Weight: 875.41

Representations

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

Standard InChI:  InChI=1S/C45H43ClN8O7S/c1-24-25(2)62-45-37(24)39(28-14-16-30(46)17-15-28)49-32(40-52-51-26(3)53(40)45)22-36(56)47-20-5-4-6-21-48-41(57)29-12-10-27(11-13-29)23-61-34-9-7-8-31-38(34)44(60)54(43(31)59)33-18-19-35(55)50-42(33)58/h7-17,32-33H,4-6,18-23H2,1-3H3,(H,47,56)(H,48,57)(H,50,55,58)/t32-,33?/m0/s1

Standard InChI Key:  NCIBKWYTCDNYLY-JEFWXSHNSA-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: 875.41

Molecular Weight (Monoisotopic): 874.2664

AlogP: 5.89

#Rotatable Bonds: 14

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: 4.45

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: -0.84

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