ID: ALA4473608

Max Phase: Preclinical

Molecular Formula: C44H51ClFN9O7

Molecular Weight: 872.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C44H51ClFN9O7/c1-61-36-26-34-30(41(50-27-49-34)51-28-10-11-32(46)31(45)24-28)25-37(36)62-23-7-17-53-19-21-54(22-20-53)18-14-38(56)48-16-5-3-2-4-15-47-33-9-6-8-29-40(33)44(60)55(43(29)59)35-12-13-39(57)52-42(35)58/h6,8-11,24-27,35,47H,2-5,7,12-23H2,1H3,(H,48,56)(H,49,50,51)(H,52,57,58)

Standard InChI Key:  MPXZGDAUSAQINZ-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: 872.40

Molecular Weight (Monoisotopic): 871.3584

AlogP: 5.14

#Rotatable Bonds: 20

Polar Surface Area: 187.43

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.06

CX LogP: 4.38

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.07

Np Likeness Score: -1.11

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