ID: ALA4439038

Max Phase: Preclinical

Molecular Formula: C41H42Cl2FN5O6

Molecular Weight: 790.72

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(CCCOCCNC(=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/C41H42Cl2FN5O6/c42-24-12-13-28-30(21-24)46-39(54)41(28)33(26-10-5-11-29(43)34(26)44)35(48-40(41)16-2-1-3-17-40)37(52)45-18-20-55-19-6-8-23-7-4-9-25-27(23)22-49(38(25)53)31-14-15-32(50)47-36(31)51/h4-5,7,9-13,21,31,33,35,48H,1-3,6,8,14-20,22H2,(H,45,52)(H,46,54)(H,47,50,51)/t31?,33-,35+,41+/m0/s1

Standard InChI Key:  XMJOGAYFUMUULD-OYGJEQPESA-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: 790.72

Molecular Weight (Monoisotopic): 789.2496

AlogP: 5.31

#Rotatable Bonds: 10

Polar Surface Area: 145.94

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.07

CX LogP: 4.98

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: -0.03

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