ID: ALA4869960

Max Phase: Preclinical

Molecular Formula: C43H45ClFN9O7

Molecular Weight: 854.34

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C43H45ClFN9O7/c1-2-36(55)50-33-23-28-32(47-25-48-40(28)49-26-11-12-30(45)29(44)22-26)24-35(33)61-21-7-16-52-17-19-53(20-18-52)38(57)10-4-3-5-15-46-31-9-6-8-27-39(31)43(60)54(42(27)59)34-13-14-37(56)51-41(34)58/h2,6,8-9,11-12,22-25,34,46H,1,3-5,7,10,13-21H2,(H,50,55)(H,47,48,49)(H,51,56,58)

Standard InChI Key:  UFVWZVUFBJDPFK-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: 854.34

Molecular Weight (Monoisotopic): 853.3115

AlogP: 5.28

#Rotatable Bonds: 17

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: 4.45

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -1.20

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]

Source

Source(1):

• Scientific Literature