ID: ALA4762348

Max Phase: Preclinical

Molecular Formula: C43H49F3N8O9

Molecular Weight: 878.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C43H49F3N8O9/c1-6-63-32-24-28-31(23-29(32)51-37(56)27-11-8-12-33(49-27)43(44,45)46)52(4)34(50-28)15-16-42(2,3)41(60)48-18-20-62-22-21-61-19-17-47-26-10-7-9-25-36(26)40(59)54(38(25)57)30-13-14-35(55)53(5)39(30)58/h7-12,23-24,30,47H,6,13-22H2,1-5H3,(H,48,60)(H,51,56)

Standard InChI Key:  NHAFCXFAOWKSJO-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: 878.91

Molecular Weight (Monoisotopic): 878.3575

AlogP: 4.60

#Rotatable Bonds: 19

Polar Surface Area: 203.39

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.87

CX Basic pKa: 5.56

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: -1.18

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