Anithiactin C

ID: ALA3353568

Chembl Id: CHEMBL3353568

PubChem CID: 101893726

Max Phase: Preclinical

Molecular Formula: C11H10N2O2S

Molecular Weight: 234.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccccc1-c1nc(C(=O)O)cs1

Standard InChI:  InChI=1S/C11H10N2O2S/c1-12-8-5-3-2-4-7(8)10-13-9(6-16-10)11(14)15/h2-6,12H,1H3,(H,14,15)

Standard InChI Key:  XLIQJCUAXROFGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3353568

   Anithiactin C

Molecule Features

Natural Product: Yes

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: 234.28

Molecular Weight (Monoisotopic): 234.0463

AlogP: 2.55

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 2.80

CX LogP: 1.63

CX LogD: -1.28

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -1.22

References

1. Kim H, Yang I, Patil RS, Kang S, Lee J, Choi H, Kim MS, Nam SJ, Kang H..  (2014)  Anithiactins A-C, modified 2-phenylthiazoles from a mudflat-derived Streptomyces sp.,  77  (12): [PMID:25455147] [10.1021/np500558b]

2. Fu P, MacMillan JB..  (2015)  Thiasporines A-C, thiazine and thiazole derivatives from a marine-derived Actinomycetospora chlora.,  78  (3): [PMID:25584783] [10.1021/np500929z]

Source

Source(1):

• Scientific Literature