Methyl 3-((5-cyanothiazol-2-yl)amino)-3-oxopropanoate

ID: ALA5171747

Chembl Id: CHEMBL5171747

PubChem CID: 168270440

Max Phase: Preclinical

Molecular Formula: C8H7N3O3S

Molecular Weight: 225.23

Names and Identifiers

Canonical SMILES:  COC(=O)CC(=O)Nc1ncc(C#N)s1

Standard InChI:  InChI=1S/C8H7N3O3S/c1-14-7(13)2-6(12)11-8-10-4-5(3-9)15-8/h4H,2H2,1H3,(H,10,11,12)

Standard InChI Key:  ONMRQKJSZGTJPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171747

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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: 225.23

Molecular Weight (Monoisotopic): 225.0208

AlogP: 0.52

#Rotatable Bonds: 3

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.82

CX Basic pKa: ┄

CX LogP: 0.58

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -1.77

References

1. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R..  (2022)  Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?,  13  (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429]

Source

Source(1):

• Scientific Literature