ID: ALA4857187

Max Phase: Preclinical

Molecular Formula: C44H47ClFN9O7

Molecular Weight: 868.37

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C44H47ClFN9O7/c1-2-37(56)51-34-24-29-33(48-26-49-41(29)50-27-12-13-31(46)30(45)23-27)25-36(34)62-22-8-17-53-18-20-54(21-19-53)39(58)11-5-3-4-6-16-47-32-10-7-9-28-40(32)44(61)55(43(28)60)35-14-15-38(57)52-42(35)59/h2,7,9-10,12-13,23-26,35,47H,1,3-6,8,11,14-22H2,(H,51,56)(H,48,49,50)(H,52,57,59)

Standard InChI Key:  YTNYTUGBAXJPBN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 868.37

Molecular Weight (Monoisotopic): 867.3271

AlogP: 5.67

#Rotatable Bonds: 18

Polar Surface Area: 195.27

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 6.88

CX LogP: 4.89

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -1.18

References

1. Qu X, Liu H, Song X, Sun N, Zhong H, Qiu X, Yang X, Jiang B..  (2021)  Effective degradation of EGFR^L858R+T790M mutant proteins by CRBN-based PROTACs through both proteosome and autophagy/lysosome degradation systems.,  218  [PMID:33773286] [10.1016/j.ejmech.2021.113328]

2. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ..  (2022)  Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands.,  65  (6.0): [PMID:35254067] [10.1021/acs.jmedchem.1c01827]

Source

Source(1):

• Scientific Literature