ID: ALA4592448

Max Phase: Preclinical

Molecular Formula: C39H38Cl2FN5O5

Molecular Weight: 746.67

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCNC(=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/C39H38Cl2FN5O5/c40-22-12-13-26-28(19-22)44-37(52)39(26)31(24-10-5-11-27(41)32(24)42)33(46-38(39)16-2-1-3-17-38)35(50)43-18-6-8-21-7-4-9-23-25(21)20-47(36(23)51)29-14-15-30(48)45-34(29)49/h4-5,7,9-13,19,29,31,33,46H,1-3,6,8,14-18,20H2,(H,43,50)(H,44,52)(H,45,48,49)/t29?,31-,33+,39+/m0/s1

Standard InChI Key:  KNKHUJFFUZTHJK-RQZSDGGCSA-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: 746.67

Molecular Weight (Monoisotopic): 745.2234

AlogP: 5.29

#Rotatable Bonds: 7

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: 5.03

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.19

Np Likeness Score: 0.07

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