ID: ALA5267648

Max Phase: Preclinical

Molecular Formula: C44H42ClN9O6S

Molecular Weight: 860.40

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)c1ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C44H42ClN9O6S/c1-23-24(2)61-44-36(23)38(27-13-15-29(45)16-14-27)49-32(39-52-51-25(3)53(39)44)21-35(56)46-19-4-5-20-47-40(57)28-11-9-26(10-12-28)22-48-31-8-6-7-30-37(31)43(60)54(42(30)59)33-17-18-34(55)50-41(33)58/h6-16,32-33,48H,4-5,17-22H2,1-3H3,(H,46,56)(H,47,57)(H,50,55,58)/t32-,33?/m0/s1

Standard InChI Key:  XUUXQUUSZSAMLH-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: 860.40

Molecular Weight (Monoisotopic): 859.2667

AlogP: 5.53

#Rotatable Bonds: 13

Polar Surface Area: 196.85

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.44

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: -0.97

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