Tert-butyl(5-(3-(1,3-dioxoisoindolin-2-yl)prop-1-yn-1-yl)thiazol-4-yl)carbamate

ID: ALA5206528

PubChem CID: 70799195

Max Phase: Preclinical

Molecular Formula: C19H17N3O4S

Molecular Weight: 383.43

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)Nc1ncsc1C#CCN1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C19H17N3O4S/c1-19(2,3)26-18(25)21-15-14(27-11-20-15)9-6-10-22-16(23)12-7-4-5-8-13(12)17(22)24/h4-5,7-8,11H,10H2,1-3H3,(H,21,25)

Standard InChI Key:  VTXIZFOZSNMTBG-UHFFFAOYSA-N

Molfile:  

 
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    0.7300   -0.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4407    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5206528

   tert-butyl N-[5-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1,3-thiazol-4-yl]carbamate

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: 383.43

Molecular Weight (Monoisotopic): 383.0940

AlogP: 3.14

#Rotatable Bonds: 2

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 1.05

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.96

References

1. Faisal M, Kim JH, Yoo KH, Roh EJ, Hong SS, Lee SH..  (2021)  Development and Therapeutic Potential of NUAKs Inhibitors.,  64  (1.0): [PMID:33356242] [10.1021/acs.jmedchem.0c00533]

Source

Source(1):

• Scientific Literature