ID: ALA5266070

Max Phase: Preclinical

Molecular Formula: C48H55N11O10

Molecular Weight: 946.03

Representations

Canonical SMILES:  CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12

Standard InChI:  InChI=1S/C48H55N11O10/c1-5-58-37(25-33(56-58)28-11-12-28)52-43-41-30-24-36(65-4)31(39-26(2)57-69-27(39)3)23-34(30)51-42(41)54-44(55-43)46(62)50-16-8-18-67-20-22-68-21-19-66-17-7-15-49-32-10-6-9-29-40(32)48(64)59(47(29)63)35-13-14-38(60)53-45(35)61/h6,9-10,23-25,28,35,49H,5,7-8,11-22H2,1-4H3,(H,50,62)(H,53,60,61)(H2,51,52,54,55)

Standard InChI Key:  XEJMFVWHCPNMRS-UHFFFAOYSA-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: 946.03

Molecular Weight (Monoisotopic): 945.4133

AlogP: 5.30

#Rotatable Bonds: 23

Polar Surface Area: 259.05

Molecular Species: NEUTRAL

HBA: 17

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.36

CX Basic pKa: 4.45

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 6

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: -0.85

References

1. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L..  (2021)  Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development.,  64  (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487]

2. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y..  (2022)  A comprehensive review of BET-targeting PROTACs for cancer therapy.,  73  [PMID:36202064] [10.1016/j.bmc.2022.117033]

3. Hu B, Zhou Y, Sun D, Yang Y, Liu Y, Li X, Li H, Chen L..  (2020)  PROTACs: New method to degrade transcription regulating proteins.,  207  [PMID:32858471] [10.1016/j.ejmech.2020.112698]

Source

Source(1):

• Scientific Literature