ID: ALA5188546

Max Phase: Preclinical

Molecular Formula: C43H45ClN6O9

Molecular Weight: 825.32

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCOCCOCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C43H45ClN6O9/c1-42(2)40(43(3,4)41(42)59-27-11-10-25(22-45)30(44)21-27)48-35(52)24-8-9-26-23-49(37(54)29(26)20-24)15-17-58-19-18-57-16-14-46-31-7-5-6-28-34(31)39(56)50(38(28)55)32-12-13-33(51)47-36(32)53/h5-11,20-21,32,40-41,46H,12-19,23H2,1-4H3,(H,48,52)(H,47,51,53)/t32?,40-,41-

Standard InChI Key:  VLGXFILAPBLVFG-LFUQQEJSSA-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: 825.32

Molecular Weight (Monoisotopic): 824.2937

AlogP: 4.33

#Rotatable Bonds: 15

Polar Surface Area: 196.47

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 1.28

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.15

Np Likeness Score: -0.65

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature