2-(Phenylethynyl)-N-(prop-2-yn-1-yl)thiazole-4-carboxamide

ID: ALA5197440

Chembl Id: CHEMBL5197440

PubChem CID: 168288955

Max Phase: Preclinical

Molecular Formula: C15H10N2OS

Molecular Weight: 266.32

Names and Identifiers

Canonical SMILES:  C#CCNC(=O)c1csc(C#Cc2ccccc2)n1

Standard InChI:  InChI=1S/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)

Standard InChI Key:  JQHSNGAYMGQOBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197440

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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: 266.32

Molecular Weight (Monoisotopic): 266.0514

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.55

References

1. Karaj E, Sindi SH, Kuganesan N, Perera L, Taylor W, Tillekeratne LMV..  (2022)  Tunable Cysteine-Targeting Electrophilic Heteroaromatic Warheads Induce Ferroptosis.,  65  (17.0): [PMID:35984756] [10.1021/acs.jmedchem.2c00909]

Source

Source(1):

• Scientific Literature