ID: ALA4641436

Max Phase: Preclinical

Molecular Formula: C53H53F3N12O8

Molecular Weight: 1043.08

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C53H53F3N12O8/c1-34-10-11-36(29-35(34)13-15-40-31-58-45-8-4-18-59-68(40)45)49(71)60-38-14-12-37(42(30-38)53(54,55)56)32-64-20-22-65(23-21-64)47(70)9-2-5-39-33-66(63-62-39)24-26-76-28-27-75-25-19-57-43-7-3-6-41-48(43)52(74)67(51(41)73)44-16-17-46(69)61-50(44)72/h3-4,6-8,10-12,14,18,29-31,33,44,57H,2,5,9,16-17,19-28,32H2,1H3,(H,60,71)(H,61,69,72)

Standard InChI Key:  ZFZXSTQIIIMNAX-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: 1043.08

Molecular Weight (Monoisotopic): 1042.4061

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source

Source(1):

• Scientific Literature