(+/-)-5-((1H-indol-3-yl)methyl)-2-(methylamino)thiazol-4(5H)-one

ID: ALA3247546

Chembl Id: CHEMBL3247546

PubChem CID: 135480767

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1

Standard InChI:  InChI=1S/C13H13N3OS/c1-14-13-16-12(17)11(18-13)6-8-7-15-10-5-3-2-4-9(8)10/h2-5,7,11,15H,6H2,1H3,(H,14,16,17)

Standard InChI Key:  MGWRCTNSQXXMNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247546

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 259.33

Molecular Weight (Monoisotopic): 259.0779

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 57.25

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.81

CX Basic pKa: 1.10

CX LogP: 1.94

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -0.53

References

1. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND..  (1978)  Thiazolinone analogues of indolmycin with antiviral and antibacterial activity.,  21  (1): [PMID:619151] [10.1021/jm00199a015]

Source

Source(1):

• Scientific Literature