(S)-1-(4-Azidobenzyl)-5-methyl-3-(4-(prop-2-yn-1-yloxy)phenyl)-imidazolidine-2,4-dione

ID: ALA4562943

Chembl Id: CHEMBL4562943

PubChem CID: 155559226

Max Phase: Preclinical

Molecular Formula: C20H17N5O3

Molecular Weight: 375.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(N2C(=O)[C@H](C)N(Cc3ccc(N=[N+]=[N-])cc3)C2=O)cc1

Standard InChI:  InChI=1S/C20H17N5O3/c1-3-12-28-18-10-8-17(9-11-18)25-19(26)14(2)24(20(25)27)13-15-4-6-16(7-5-15)22-23-21/h1,4-11,14H,12-13H2,2H3/t14-/m0/s1

Standard InChI Key:  LXRQCUOUHNYIEH-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4562943

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 375.39

Molecular Weight (Monoisotopic): 375.1331

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 98.61

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.48

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -1.10

References

1. Zhou F, Ding K, Zhou Y, Liu Y, Liu X, Zhao F, Wu Y, Zhang X, Tan Q, Xu F, Tan W, Xiao Y, Zhao S, Tao H..  (2019)  Colocalization Strategy Unveils an Underside Binding Site in the Transmembrane Domain of Smoothened Receptor.,  62  (21): [PMID:31408335] [10.1021/acs.jmedchem.9b00283]

Source

Source(1):

• Scientific Literature