(+/-)-alpha-2-Dimethylamino-5-[1-(indol-3-yl)ethyl]-delta2-thiazolin-4-one

ID: ALA3247559

Chembl Id: CHEMBL3247559

PubChem CID: 516380

Max Phase: Preclinical

Molecular Formula: C15H17N3OS

Molecular Weight: 287.39

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  GGLZJDHKYZZWPG-RNCFNFMXSA-N

Alternative Forms

1. Parent:

   

   ALA3247559

   (5S)-2-(dimethylamino)-5-[(1R)-1-(1H-indol-3-yl)ethyl]thiazol-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: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.05

CX Basic pKa: 1.18

CX LogP: 2.57

CX LogD: 1.84

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