(E)-3-(4-methoxyphenyl)-1-[5-methyl-2-(methylamino)thiazol-4-yl]prop-2-en-1-one

ID: ALA5177698

Chembl Id: CHEMBL5177698

PubChem CID: 164886606

Max Phase: Preclinical

Molecular Formula: C15H16N2O2S

Molecular Weight: 288.37

Names and Identifiers

Canonical SMILES:  CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1

Standard InChI:  InChI=1S/C15H16N2O2S/c1-10-14(17-15(16-2)20-10)13(18)9-6-11-4-7-12(19-3)8-5-11/h4-9H,1-3H3,(H,16,17)/b9-6+

Standard InChI Key:  UFLGJZHPDAVXQK-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA5177698

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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: 288.37

Molecular Weight (Monoisotopic): 288.0932

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.50

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.76

References

1. Wan Y, Long J, Gao H, Tang Z..  (2021)  2-Aminothiazole: A privileged scaffold for the discovery of anti-cancer agents.,  210  [PMID:33148490] [10.1016/j.ejmech.2020.112953]

Source

Source(1):

• Scientific Literature