N-(2-chloro-6-methylphenyl)-2-(6-(4-((S)-3-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidine-1-carbonyl)-2,2-dimethyl-5-oxo-7,10,13,16,19,22-hexaoxa-4-azaoctacosan-28-yl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide

ID: ALA4746371

PubChem CID: 129072826

Max Phase: Preclinical

Molecular Formula: C60H84ClN11O11S2

Molecular Weight: 1234.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI:  InChI=1S/C60H84ClN11O11S2/c1-41-12-11-13-47(61)53(41)69-57(76)49-37-63-59(85-49)67-50-35-51(66-43(3)65-50)71-21-19-70(20-22-71)18-9-7-8-10-23-78-24-25-79-26-27-80-28-29-81-30-31-82-32-33-83-39-52(74)68-55(60(4,5)6)58(77)72-38-46(73)34-48(72)56(75)62-36-44-14-16-45(17-15-44)54-42(2)64-40-84-54/h11-17,35,37,40,46,48,55,73H,7-10,18-34,36,38-39H2,1-6H3,(H,62,75)(H,68,74)(H,69,76)(H,63,65,66,67)/t46-,48+,55-/m1/s1

Standard InChI Key:  CZHIVNNGAXNFBN-YWVZRUCESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4746371

   ---

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: 1234.98

Molecular Weight (Monoisotopic): 1233.5482

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