ID: ALA4646368

Max Phase: Preclinical

Molecular Formula: C55H61N13O9

Molecular Weight: 1048.17

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C55H61N13O9/c1-37-10-15-41(33-46(37)61-55-58-20-18-44(60-55)40-5-4-19-56-34-40)59-51(71)39-13-11-38(12-14-39)35-65-22-24-66(25-23-65)49(70)9-2-6-42-36-67(64-63-42)26-28-76-30-32-77-31-29-75-27-21-57-45-8-3-7-43-50(45)54(74)68(53(43)73)47-16-17-48(69)62-52(47)72/h3-5,7-8,10-15,18-20,33-34,36,47,57H,2,6,9,16-17,21-32,35H2,1H3,(H,59,71)(H,58,60,61)(H,62,69,72)

Standard InChI Key:  VUQOGXGCYSGFPE-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: 1048.17

Molecular Weight (Monoisotopic): 1047.4715

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