SID7970724

ID: ALA1601579

Cas Number: 863017-96-3

PubChem CID: 5310292

Max Phase: Preclinical

Molecular Formula: C18H23N3O2S

Molecular Weight: 345.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1

Standard InChI:  InChI=1S/C18H23N3O2S/c1-14(19-18(22)20-15-6-3-2-4-7-15)17(16-8-5-13-24-16)21-9-11-23-12-10-21/h2-8,13-14,17H,9-12H2,1H3,(H2,19,20,22)

Standard InChI Key:  MBGSMOUVBQVGNH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7185   -0.7481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -2.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 14  1  0
  2 17  1  0
  2 18  1  0
  3 13  2  0
  4  7  1  0
  4 11  1  0
  4 12  1  0
  5  9  1  0
  5 13  1  0
  6 13  1  0
  6 19  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  9 16  1  0
 10 15  1  0
 11 17  1  0
 12 18  1  0
 14 15  2  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601579

   1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-phenylurea

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: 345.47

Molecular Weight (Monoisotopic): 345.1511

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: 6.15

CX LogP: 3.01

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays