ID: ALA5197403

Max Phase: Preclinical

Molecular Formula: C30H28N4O5

Molecular Weight: 524.58

Representations

Canonical SMILES:  Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(c5ccccc5)CC4)cc3)oc12

Standard InChI:  InChI=1S/C30H28N4O5/c1-18-28(19(2)32-31-18)39-29-25(37)16-23(35)27-24(36)17-26(38-30(27)29)20-8-10-22(11-9-20)34-14-12-33(13-15-34)21-6-4-3-5-7-21/h3-11,16-17,35,37H,12-15H2,1-2H3,(H,31,32)

Standard InChI Key:  HBHOZZXDUXCWRA-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: 524.58

Molecular Weight (Monoisotopic): 524.2060

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.02

CX Basic pKa: 3.40

CX LogP: 4.50

CX LogD: 2.89

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: 0.02

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