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

ID: ALA3247558

Chembl Id: CHEMBL3247558

PubChem CID: 135480768

Max Phase: Preclinical

Molecular Formula: C14H15N3OS

Molecular Weight: 273.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)S1

Standard InChI:  InChI=1S/C14H15N3OS/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1

Standard InChI Key:  LNAVOACFLBACSL-PELKAZGASA-N

Alternative Forms

1. Parent:

   

   ALA3247558

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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: 273.36

Molecular Weight (Monoisotopic): 273.0936

AlogP: 2.49

#Rotatable Bonds: 2

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: 6.06

CX Basic pKa: 1.10

CX LogP: 2.31

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.18

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]

2. 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