ID: ALA2140710

Max Phase: Preclinical

Molecular Formula: C7H13N3O3S

Molecular Weight: 219.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)O/N=C(\SC)C(=O)N(C)C

Standard InChI:  InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-

Standard InChI Key:  KZAUOCCYDRDERY-UITAMQMPSA-N

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

Properties

Molecular Weight: 219.27

Molecular Weight (Monoisotopic): 219.0678

AlogP: 0.11

#Rotatable Bonds: 1

Polar Surface Area: 71.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.86

CX Basic pKa:

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

2. Sanjeeva Reddy C, Srinivas A, Nagaraj A..  (2009)  Synthesis, nematicidal and antimicrobial properties of Bis-[4-methoxy-3-[3-(4-fluorophenyl)-6-(4-methylphenyl)-2(aryl)-tetrahydro-2H-pyrazolo[3,4-d]thiazol-5-yl]phenyl]methanes.,  57  (7): [PMID:19571412] [10.1248/cpb.57.685]

3. Yen Y, Yeh M, Hsiao W.  (2007)  Synthesis and nematocidal activity of ascaridole derivatives against Meloidogyne incognita and Aphelenchoides besseyi,  32  (1): [10.1584/jpestics.G06-44]

4. Desaeger JA, Rivera M, Leighty R, Portillo H..  (2011)  Effect of methomyl and oxamyl soil applications on early control of nematodes and insects.,  67  (5): [PMID:21438120] [10.1002/ps.2058]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays