ID: ALA5277333

Max Phase: Preclinical

Molecular Formula: C45H44ClN9O6S

Molecular Weight: 874.42

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCC(=O)NCc1ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C45H44ClN9O6S/c1-24-25(2)62-45-38(24)40(29-14-16-30(46)17-15-29)50-33(41-53-52-26(3)54(41)45)21-37(58)47-20-5-4-9-35(56)49-23-28-12-10-27(11-13-28)22-48-32-8-6-7-31-39(32)44(61)55(43(31)60)34-18-19-36(57)51-42(34)59/h6-8,10-17,33-34,48H,4-5,9,18-23H2,1-3H3,(H,47,58)(H,49,56)(H,51,57,59)/t33-,34?/m0/s1

Standard InChI Key:  VGJRFTAYDQAQDX-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: 874.42

Molecular Weight (Monoisotopic): 873.2824

AlogP: 5.81

#Rotatable Bonds: 14

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: 4.35

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.08

Np Likeness Score: -0.91

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