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

ID: ALA3247561

Chembl Id: CHEMBL3247561

PubChem CID: 135480770

Max Phase: Preclinical

Molecular Formula: C15H17N3O2S

Molecular Weight: 303.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H17N3O2S/c1-9(11-8-17-12-5-3-2-4-10(11)12)13-14(20)18-15(21-13)16-6-7-19/h2-5,8-9,13,17,19H,6-7H2,1H3,(H,16,18,20)/t9-,13+/m1/s1

Standard InChI Key:  RGZBGNYUUVQVLJ-RNCFNFMXSA-N

Alternative Forms

1. Parent:

   

   ALA3247561

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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: 303.39

Molecular Weight (Monoisotopic): 303.1041

AlogP: 1.85

#Rotatable Bonds: 4

Polar Surface Area: 77.48

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.15

CX Basic pKa: 0.21

CX LogP: 1.62

CX LogD: 0.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.25

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