ID: ALA4750066

Max Phase: Preclinical

Molecular Formula: C24H27F3N4O4

Molecular Weight: 492.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32)

Standard InChI Key:  HZWJTPQMGLFQCE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 492.50

Molecular Weight (Monoisotopic): 492.1984

AlogP: 4.77

#Rotatable Bonds: 8

Polar Surface Area: 95.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa: 5.56

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.36

References

1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W.  (2021)  Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs.,  12  (1.0): [PMID:33488968] [10.1021/acsmedchemlett.0c00474]

Source

Source(1):

• Scientific Literature