ID: ALA5275511

Max Phase: Preclinical

Molecular Formula: C48H50ClFN10O6

Molecular Weight: 917.44

Representations

Canonical SMILES:  C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1

Standard InChI:  InChI=1S/C48H50ClFN10O6/c1-2-39(63)58-22-24-59(25-23-58)44-34-28-35(49)40(33-27-30(61)26-29-8-3-4-9-31(29)33)42(50)43(34)54-48(55-44)52-15-7-17-57-20-18-56(19-21-57)16-6-14-51-36-11-5-10-32-41(36)47(66)60(46(32)65)37-12-13-38(62)53-45(37)64/h2-5,8-11,26-28,37,51,61H,1,6-7,12-25H2,(H,52,54,55)(H,53,62,64)

Standard InChI Key:  HIBGKXYCBQYVSE-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: 917.44

Molecular Weight (Monoisotopic): 916.3587

AlogP: 5.11

#Rotatable Bonds: 14

Polar Surface Area: 183.65

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.45

CX Basic pKa: 7.97

CX LogP: 4.97

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: -0.63

References

1. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

2. Zhang X, Zhao T, Sun M, Li P, Lai M, Xie L, Chen J, Ding J, Xie H, Zhou J, Zhang H..  (2023)  Design, synthesis and biological evaluation of KRAS^G12C-PROTACs.,  78  [PMID:36621179] [10.1016/j.bmc.2023.117153]

3. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature