ID: ALA4644675

Max Phase: Preclinical

Molecular Formula: C49H55ClF2N12O11

Molecular Weight: 1061.50

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCn4cc(CCCC(=O)N[C@@H]5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6cc[nH]n6)C5)nn4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C49H55ClF2N12O11/c50-49(51,52)75-35-9-7-32(8-10-35)57-45(67)31-27-37(38-13-15-55-60-38)44(54-28-31)62-17-14-33(29-62)56-41(65)6-1-3-34-30-63(61-59-34)18-20-72-22-24-74-26-25-73-23-21-71-19-16-53-39-5-2-4-36-43(39)48(70)64(47(36)69)40-11-12-42(66)58-46(40)68/h2,4-5,7-10,13,15,27-28,30,33,40,53H,1,3,6,11-12,14,16-26,29H2,(H,55,60)(H,56,65)(H,57,67)(H,58,66,68)/t33-,40?/m1/s1

Standard InChI Key:  PSIJYAOLNAWKKI-DGRXGLRRSA-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: 1061.50

Molecular Weight (Monoisotopic): 1060.3770

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