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

ID: ALA3247560

Chembl Id: CHEMBL3247560

PubChem CID: 135480769

Max Phase: Preclinical

Molecular Formula: C15H17N3OS

Molecular Weight: 287.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)S1

Standard InChI:  InChI=1S/C15H17N3OS/c1-3-16-15-18-14(19)13(20-15)9(2)11-8-17-12-7-5-4-6-10(11)12/h4-9,13,17H,3H2,1-2H3,(H,16,18,19)/t9-,13+/m1/s1

Standard InChI Key:  DQODGGMQQPACDI-RNCFNFMXSA-N

Alternative Forms

1. Parent:

   

   ALA3247560

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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: 287.39

Molecular Weight (Monoisotopic): 287.1092

AlogP: 2.88

#Rotatable Bonds: 3

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: 6.09

CX Basic pKa: 0.84

CX LogP: 2.66

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -0.31

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