SID26757214

ID: ALA2136410

Cas Number: 2275-18-5

PubChem CID: 16774

Product Number: P114979, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H20NO3PS2

Molecular Weight: 285.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=S)(OCC)SCC(=O)NC(C)C

Standard InChI:  InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)

Standard InChI Key:  QTXHFDHVLBDJIO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.4150   -0.4526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.9621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -0.1825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  8  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  4 10  1  0
  5 11  1  0
  6  9  2  0
  7  9  1  0
  7 12  1  0
  8  9  1  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2136410

   Prothoate

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: 285.37

Molecular Weight (Monoisotopic): 285.0622

AlogP: 2.54

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays