ID: ALA5180195

Max Phase: Preclinical

Molecular Formula: C15H9N5O

Molecular Weight: 275.27

Representations

Canonical SMILES:  CCO/N=C1/c2ccccc2-c2nc(C#N)c(C#N)nc21

Standard InChI:  InChI=1S/C15H9N5O/c1-2-21-20-14-10-6-4-3-5-9(10)13-15(14)19-12(8-17)11(7-16)18-13/h3-6H,2H2,1H3/b20-14-

Standard InChI Key:  VKVAJBRQGBRHIK-ZHZULCJRSA-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: 275.27

Molecular Weight (Monoisotopic): 275.0807

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 94.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.86

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