(2S,4R)-1-((S)-2-(tert-Butyl)-22-(4-(3-((4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)-piperazin-1-yl)-4,22-dioxo-7,10,13,16,19-pentaoxa-3-azadocosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4475070

PubChem CID: 155537432

Max Phase: Preclinical

Molecular Formula: C58H77ClFN9O12S

Molecular Weight: 1178.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C58H77ClFN9O12S/c1-39-53(82-38-64-39)41-9-7-40(8-10-41)35-61-56(73)48-32-43(70)36-69(48)57(74)54(58(2,3)4)66-51(71)13-21-76-23-25-78-27-29-80-30-28-79-26-24-77-22-14-52(72)68-18-16-67(17-19-68)15-6-20-81-50-33-44-47(34-49(50)75-5)62-37-63-55(44)65-42-11-12-46(60)45(59)31-42/h7-12,31,33-34,37-38,43,48,54,70H,6,13-30,32,35-36H2,1-5H3,(H,61,73)(H,66,71)(H,62,63,65)/t43-,48+,54-/m1/s1

Standard InChI Key:  PQNOXKXLYLTRFY-WBGXEMRLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475070

   ---

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: 1178.82

Molecular Weight (Monoisotopic): 1177.5085

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. Cheng M, Yu X, Lu K, Xie L, Wang L, Meng F, Han X, Chen X, Liu J, Xiong Y, Jin J..  (2020)  Discovery of Potent and Selective Epidermal Growth Factor Receptor (EGFR) Bifunctional Small-Molecule Degraders.,  63  (3): [PMID:31895569] [10.1021/acs.jmedchem.9b01566]

Source

Source(1):

• Scientific Literature