(+/-)-alpha-2-Methylimino-3-methyl-5-[1-(indol-3-yl)ethyl]-thiazolidin-4-one

ID: ALA3247563

Chembl Id: CHEMBL3247563

PubChem CID: 90672898

Max Phase: Preclinical

Molecular Formula: C15H17N3OS

Molecular Weight: 287.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/N=C1/S[C@@H]([C@H](C)c2c[nH]c3ccccc23)C(=O)N1C

Standard InChI:  InChI=1S/C15H17N3OS/c1-9(13-14(19)18(3)15(16-2)20-13)11-8-17-12-7-5-4-6-10(11)12/h4-9,13,17H,1-3H3/b16-15+/t9-,13+/m1/s1

Standard InChI Key:  SGOSNEYALCJNPF-SSBMMSTPSA-N

Alternative Forms

1. Parent:

   

   ALA3247563

   (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

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: 287.39

Molecular Weight (Monoisotopic): 287.1092

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 48.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.28

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -0.26

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