ID: ALA4742759

Max Phase: Preclinical

Molecular Formula: C54H66Cl2N8O11

Molecular Weight: 1074.07

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCCOCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C54H66Cl2N8O11/c1-70-45-33-43(39(55)31-40(45)56)60-51-36(34-57)35-58-42-32-47(46(71-2)30-38(42)51)75-25-11-18-63-21-19-62(20-22-63)17-7-3-4-8-23-72-26-28-74-29-27-73-24-9-5-6-14-48(65)59-41-13-10-12-37-50(41)54(69)64(53(37)68)44-15-16-49(66)61-52(44)67/h10,12-13,30-33,35,44H,3-9,11,14-29H2,1-2H3,(H,58,60)(H,59,65)(H,61,66,67)

Standard InChI Key:  MKHTUOFMIYFSEP-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: 1074.07

Molecular Weight (Monoisotopic): 1072.4228

AlogP:

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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. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

• Scientific Literature