ID: ALA4572562

Max Phase: Preclinical

Molecular Formula: C45H50Cl2FN5O8

Molecular Weight: 878.83

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCOCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C45H50Cl2FN5O8/c46-28-12-13-32-34(25-28)50-43(58)45(32)37(30-10-5-11-33(47)38(30)48)39(52-44(45)16-2-1-3-17-44)41(56)49-18-20-60-22-24-61-23-21-59-19-6-8-27-7-4-9-29-31(27)26-53(42(29)57)35-14-15-36(54)51-40(35)55/h4-5,7,9-13,25,35,37,39,52H,1-3,6,8,14-24,26H2,(H,49,56)(H,50,58)(H,51,54,55)/t35?,37-,39+,45+/m0/s1

Standard InChI Key:  NGZJTKCQKBOQNF-XHXLSXGSSA-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: 878.83

Molecular Weight (Monoisotopic): 877.3020

AlogP: 5.34

#Rotatable Bonds: 16

Polar Surface Area: 164.40

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.07

CX LogP: 4.89

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.11

Np Likeness Score: -0.05

References

1. Yang J, Li Y, Aguilar A, Liu Z, Yang CY, Wang S..  (2019)  Simple Structural Modifications Converting a Bona fide MDM2 PROTAC Degrader into a Molecular Glue Molecule: A Cautionary Tale in the Design of PROTAC Degraders.,  62  (21): [PMID:31560543] [10.1021/acs.jmedchem.9b00846]

Source

Source(1):

• Scientific Literature