3-(4-(3-(4-(3-chloro-4-fluorophenylamino)-7-methoxyquinazolin-6-yloxy)propyl)piperazin-1-yl)-N-(8-(2-(2,6-dioxopiperidin-3-yl)-3-oxoisoindolin-4-yloxy)octyl)propanamide

ID: ALA5188848

PubChem CID: 168280051

Max Phase: Preclinical

Molecular Formula: C46H56ClFN8O7

Molecular Weight: 887.45

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1

Standard InChI:  InChI=1S/C46H56ClFN8O7/c1-61-39-28-36-33(44(51-30-50-36)52-32-12-13-35(48)34(47)26-32)27-40(39)63-25-9-18-54-20-22-55(23-21-54)19-16-41(57)49-17-6-4-2-3-5-7-24-62-38-11-8-10-31-29-56(46(60)43(31)38)37-14-15-42(58)53-45(37)59/h8,10-13,26-28,30,37H,2-7,9,14-25,29H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)

Standard InChI Key:  FLXCFAVNNZRWRT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5188848

   ---

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: 887.45

Molecular Weight (Monoisotopic): 886.3945

AlogP: 6.25

#Rotatable Bonds: 22

Polar Surface Area: 167.56

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 8.06

CX LogP: 5.10

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -0.86

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