(S)-5-((R)-1-(1H-indol-3-yl)ethyl)-2-aminothiazol-4(5H)-one

ID: ALA3247557

Chembl Id: CHEMBL3247557

PubChem CID: 137630851

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(N)=NC1=O

Standard InChI:  InChI=1S/C13H13N3OS/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1

Standard InChI Key:  OTSLEKLTZLRQOY-HQJQHLMTSA-N

Alternative Forms

1. Parent:

   

   ALA3247557

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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: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 71.24

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.08

CX Basic pKa: 0.90

CX LogP: 2.03

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -0.17

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