ID: ALA448235

Max Phase: Preclinical

Molecular Formula: C11H13NO3S

Molecular Weight: 239.30

Molecule Type: Small molecule

Representations

Synonyms (1): thiobutacin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CSC(CC(=O)c1ccccc1N)C(=O)O

Standard InChI:  InChI=1S/C11H13NO3S/c1-16-10(11(14)15)6-9(13)7-4-2-3-5-8(7)12/h2-5,10H,6,12H2,1H3,(H,14,15)

Standard InChI Key:  DGBICJRAEAUCGO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 239.30

Molecular Weight (Monoisotopic): 239.0616

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa: 2.40

CX LogP: 1.72

CX LogD: -1.24

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: 0.26

References

1. Lee JY, Moon SS, Yun BS, Yoo ID, Hwang BK..  (2004)  Thiobutacin, a novel antifungal and antioomycete antibiotic from Lechevalieria aerocolonigenes.,  67  (12): [PMID:15620255] [10.1021/np049786v]

Source

Source(1):

• Scientific Literature