(R)-2-(3-((1-(2-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)ethyl)pyrrolidin-3-yl)oxy)phenyl)-1H-naphtho[2,3-d]imidazole-4,9-dione

ID: ALA5190411

Chembl Id: CHEMBL5190411

PubChem CID: 168280088

Max Phase: Preclinical

Molecular Formula: C28H25N5O3

Molecular Weight: 479.54

Names and Identifiers

Canonical SMILES:  C#CCCC1(CCN2CC[C@@H](Oc3cccc(-c4nc5c([nH]4)C(=O)c4ccccc4C5=O)c3)C2)N=N1

Standard InChI:  InChI=1S/C28H25N5O3/c1-2-3-12-28(31-32-28)13-15-33-14-11-20(17-33)36-19-8-6-7-18(16-19)27-29-23-24(30-27)26(35)22-10-5-4-9-21(22)25(23)34/h1,4-10,16,20H,3,11-15,17H2,(H,29,30)/t20-/m1/s1

Standard InChI Key:  MJLQLWIKDCFNOO-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA5190411

   ---

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

Calculated Properties

Molecular Weight: 479.54

Molecular Weight (Monoisotopic): 479.1957

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 100.01

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: 8.65

CX LogP: 2.90

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.39

References

1. Tan L, Shan H, Han C, Zhang Z, Shen J, Zhang X, Xiang H, Lu K, Qi C, Li Y, Zhuang G, Chen G, Tan L..  (2022)  Discovery of Potent OTUB1/USP8 Dual Inhibitors Targeting Proteostasis in Non-Small-Cell Lung Cancer.,  65  (20.0): [PMID:36221183] [10.1021/acs.jmedchem.2c00408]

Source

Source(1):

• Scientific Literature