ID: ALA5205764

Max Phase: Preclinical

Molecular Formula: C29H33N5O5

Molecular Weight: 531.61

Representations

Canonical SMILES:  COc1ccc(-c2cn([C@H]3CC[C@@H](NC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C29H33N5O5/c1-36-21-11-5-17(6-12-21)22-15-34(28-25(22)27(30)31-16-32-28)20-9-7-19(8-10-20)33-29(35)18-13-23(37-2)26(39-4)24(14-18)38-3/h5-6,11-16,19-20H,7-10H2,1-4H3,(H,33,35)(H2,30,31,32)/t19-,20+

Standard InChI Key:  OFISQKIDZYCMCN-BGYRXZFFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.61

Molecular Weight (Monoisotopic): 531.2482

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 122.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.17

CX LogP: 3.50

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -0.51

References

1. Yuan X, Chen Y, Tang M, Wei Y, Shi M, Yang Y, Zhou Y, Yang T, Liu J, Liu K, Deng D, Zhang C, Chen L..  (2022)  Discovery of Potent and Selective Receptor-Interacting Serine/Threonine Protein Kinase 2 (RIPK2) Inhibitors for the Treatment of Inflammatory Bowel Diseases (IBDs).,  65  (13.0): [PMID:35709396] [10.1021/acs.jmedchem.2c00604]

Source

Source(1):

• Scientific Literature