ID: ALA4439987

Max Phase: Preclinical

Molecular Formula: C40H40Cl2FN5O5

Molecular Weight: 760.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCCNC(=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/C40H40Cl2FN5O5/c41-23-13-14-27-29(20-23)45-38(53)40(27)32(25-11-7-12-28(42)33(25)43)34(47-39(40)17-3-1-4-18-39)36(51)44-19-5-2-8-22-9-6-10-24-26(22)21-48(37(24)52)30-15-16-31(49)46-35(30)50/h6-7,9-14,20,30,32,34,47H,1-5,8,15-19,21H2,(H,44,51)(H,45,53)(H,46,49,50)/t30?,32-,34+,40+/m0/s1

Standard InChI Key:  BARRRGHJVPGEOB-AKXSFRSWSA-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: 760.69

Molecular Weight (Monoisotopic): 759.2391

AlogP: 5.68

#Rotatable Bonds: 8

Polar Surface Area: 136.71

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 9.07

CX LogP: 5.47

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 0.10

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