ID: ALA5205340

Max Phase: Preclinical

Molecular Formula: C26H28N4O5

Molecular Weight: 476.53

Representations

Canonical SMILES:  CCN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(Oc5c(C)n[nH]c5C)c4o3)cc2)CC1

Standard InChI:  InChI=1S/C26H28N4O5/c1-4-29-9-11-30(12-10-29)18-7-5-17(6-8-18)22-14-20(32)23-19(31)13-21(33)25(26(23)34-22)35-24-15(2)27-28-16(24)3/h5-8,13-14,31,33H,4,9-12H2,1-3H3,(H,27,28)

Standard InChI Key:  PCIYKBTWWFFKSP-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: 476.53

Molecular Weight (Monoisotopic): 476.2060

AlogP: 4.15

#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: 7.92

CX LogP: 2.17

CX LogD: 2.07

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

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