ID: ALA4436533

Max Phase: Preclinical

Molecular Formula: C43H46Cl2FN5O7

Molecular Weight: 834.77

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCOCCOCCNC(=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/C43H46Cl2FN5O7/c44-26-12-13-30-32(23-26)48-41(56)43(30)35(28-10-5-11-31(45)36(28)46)37(50-42(43)16-2-1-3-17-42)39(54)47-18-20-58-22-21-57-19-6-8-25-7-4-9-27-29(25)24-51(40(27)55)33-14-15-34(52)49-38(33)53/h4-5,7,9-13,23,33,35,37,50H,1-3,6,8,14-22,24H2,(H,47,54)(H,48,56)(H,49,52,53)/t33?,35-,37+,43+/m0/s1

Standard InChI Key:  WKDUIOWFBZEINK-CBAKROEESA-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: 834.77

Molecular Weight (Monoisotopic): 833.2758

AlogP: 5.32

#Rotatable Bonds: 13

Polar Surface Area: 155.17

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.07

CX LogP: 4.93

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.13

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