ID: ALA5206674

Max Phase: Preclinical

Molecular Formula: C26H30N2O5

Molecular Weight: 450.54

Representations

Canonical SMILES:  O=c1cc(-c2ccc(N3CCCNCC3)cc2)oc2c(OC3CCCCC3)c(O)cc(O)c12

Standard InChI:  InChI=1S/C26H30N2O5/c29-20-15-22(31)25(32-19-5-2-1-3-6-19)26-24(20)21(30)16-23(33-26)17-7-9-18(10-8-17)28-13-4-11-27-12-14-28/h7-10,15-16,19,27,29,31H,1-6,11-14H2

Standard InChI Key:  CCURGSCLBDTMKT-UHFFFAOYSA-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: 450.54

Molecular Weight (Monoisotopic): 450.2155

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 95.17

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.07

CX Basic pKa: 9.71

CX LogP: 3.12

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: 0.53

References

1. Tian Y, Liu K, Liu R, Qiu Z, Xu Y, Wei W, Xu X, Wang J, Ding H, Li Z, Bian J..  (2022)  Discovery of Potent Small-Molecule USP8 Inhibitors for the Treatment of Breast Cancer through Regulating ERα Expression.,  65  (13.0): [PMID:35786929] [10.1021/acs.jmedchem.2c00013]

Source

Source(1):

• Scientific Literature