24-(4-(3-(3-cyano-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinolin-7-yloxy)propyl)piperazin-1-yl)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-3,6,9,12,15,18-hexaoxatetracosan-1-amide

ID: ALA4742867

PubChem CID: 129072763

Max Phase: Preclinical

Molecular Formula: C56H70Cl2N8O14

Molecular Weight: 1150.12

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C56H70Cl2N8O14/c1-72-47-34-45(41(57)32-42(47)58)62-53-38(35-59)36-60-44-33-49(48(73-2)31-40(44)53)80-20-8-14-65-17-15-64(16-18-65)13-5-3-4-6-19-74-21-22-75-23-24-76-25-26-77-27-28-78-29-30-79-37-51(68)61-43-10-7-9-39-52(43)56(71)66(55(39)70)46-11-12-50(67)63-54(46)69/h7,9-10,31-34,36,46H,3-6,8,11-30,37H2,1-2H3,(H,60,62)(H,61,68)(H,63,67,69)

Standard InChI Key:  RBQXHLBIJMHVHI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742867

   ---

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

Calculated Properties

Molecular Weight: 1150.12

Molecular Weight (Monoisotopic): 1148.4389

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. 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