3-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-N-(8-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)octyl)propanamide

ID: ALA4442491

Chembl Id: CHEMBL4442491

PubChem CID: 155515813

Max Phase: Preclinical

Molecular Formula: C47H56ClFN8O8

Molecular Weight: 915.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1

Standard InChI:  InChI=1S/C47H56ClFN8O8/c1-54-42(59)16-15-37(46(54)61)57-45(60)32-11-9-12-38(43(32)47(57)62)64-25-8-6-4-3-5-7-18-50-41(58)17-20-56-23-21-55(22-24-56)19-10-26-65-40-28-33-36(29-39(40)63-2)51-30-52-44(33)53-31-13-14-35(49)34(48)27-31/h9,11-14,27-30,37H,3-8,10,15-26H2,1-2H3,(H,50,58)(H,51,52,53)

Standard InChI Key:  XFUDPXQGWCYCCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442491

   ---

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: 915.46

Molecular Weight (Monoisotopic): 914.3894

AlogP: 6.23

#Rotatable Bonds: 22

Polar Surface Area: 175.84

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.92

CX Basic pKa: 8.07

CX LogP: 5.21

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: -1.01

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