5-((15-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-15-oxo-3,6,9,12-tetraoxapentadecyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5205758

PubChem CID: 168294550

Max Phase: Preclinical

Molecular Formula: C46H54ClFN8O11

Molecular Weight: 949.43

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C46H54ClFN8O11/c1-62-39-28-37-34(43(51-29-50-37)52-31-4-6-36(48)35(47)26-31)27-40(39)67-16-2-11-54-12-14-55(15-13-54)42(58)9-17-63-19-21-65-23-24-66-22-20-64-18-10-49-30-3-5-32-33(25-30)46(61)56(45(32)60)38-7-8-41(57)53-44(38)59/h3-6,25-29,38,49H,2,7-24H2,1H3,(H,50,51,52)(H,53,57,59)

Standard InChI Key:  ZGONVRUBNDGAQY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205758

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 949.43

Molecular Weight (Monoisotopic): 948.3585

AlogP: 4.06

#Rotatable Bonds: 25

Polar Surface Area: 212.32

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.86

CX LogP: 2.28

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: -1.16

References

1. Yu X, Cheng M, Lu K, Shen Y, Zhong Y, Liu J, Xiong Y, Jin J..  (2022)  Exploring Degradation of Mutant and Wild-Type Epidermal Growth Factor Receptors Induced by Proteolysis-Targeting Chimeras.,  65  (12.0): [PMID:35675209] [10.1021/acs.jmedchem.2c00345]

Source

Source(1):

• Scientific Literature