ID: ALA4547296

Max Phase: Preclinical

Molecular Formula: C36H32Cl2FN5O5

Molecular Weight: 704.59

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(NC(=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/C36H32Cl2FN5O5/c37-18-10-11-22-25(16-18)41-34(49)36(22)28(20-7-4-8-23(38)29(20)39)30(43-35(36)14-2-1-3-15-35)32(47)40-24-9-5-6-19-21(24)17-44(33(19)48)26-12-13-27(45)42-31(26)46/h4-11,16,26,28,30,43H,1-3,12-15,17H2,(H,40,47)(H,41,49)(H,42,45,46)/t26?,28-,30+,36+/m0/s1

Standard InChI Key:  KQSXPGPHCYWVSH-GLRCULSHSA-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: 704.59

Molecular Weight (Monoisotopic): 703.1765

AlogP: 5.18

#Rotatable Bonds: 4

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: 11.55

CX Basic pKa: 9.01

CX LogP: 4.59

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.28

Np Likeness Score: -0.12

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