(2S,4R)-1-((S)-2-tert-butyl-27-(4-(3-(3-cyano-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinolin-7-yloxy)propyl)piperazin-1-yl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azaheptacosane)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4796635

PubChem CID: 129072786

Max Phase: Preclinical

Molecular Formula: C65H89Cl2N9O13S

Molecular Weight: 1307.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C65H89Cl2N9O13S/c1-45-61(90-44-71-45)47-14-12-46(13-15-47)40-70-63(79)55-34-49(77)42-76(55)64(80)62(65(2,3)4)73-59(78)43-88-33-32-87-31-30-86-29-28-85-27-26-84-25-24-83-22-10-8-7-9-16-74-18-20-75(21-19-74)17-11-23-89-58-37-53-50(35-57(58)82-6)60(48(39-68)41-69-53)72-54-38-56(81-5)52(67)36-51(54)66/h12-15,35-38,41,44,49,55,62,77H,7-11,16-34,40,42-43H2,1-6H3,(H,69,72)(H,70,79)(H,73,78)/t49-,55+,62-/m1/s1

Standard InChI Key:  GNOXITMWGVMUID-AURWURAXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4796635

   ---

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: 1307.45

Molecular Weight (Monoisotopic): 1305.5678

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