ID: ALA5181521

Max Phase: Preclinical

Molecular Formula: C27H30N4O5

Molecular Weight: 490.56

Representations

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

Standard InChI:  InChI=1S/C27H30N4O5/c1-15(2)30-9-11-31(12-10-30)19-7-5-18(6-8-19)23-14-21(33)24-20(32)13-22(34)26(27(24)35-23)36-25-16(3)28-29-17(25)4/h5-8,13-15,32,34H,9-12H2,1-4H3,(H,28,29)

Standard InChI Key:  LOYFOTADFASOER-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: 490.56

Molecular Weight (Monoisotopic): 490.2216

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.90

CX Basic pKa: 8.08

CX LogP: 2.59

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.14

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