SID24811220

ID: ALA1734895

PubChem CID: 4024150

Max Phase: Preclinical

Molecular Formula: C19H30N2OS

Molecular Weight: 334.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3

Standard InChI:  InChI=1S/C19H30N2OS/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(23)21-6-4-5-7-21/h4-13H2,1-3H3,(H,20,22,23)

Standard InChI Key:  PNAUOKZTAPZYKL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.2018    1.6608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0
  2 15  2  0
  3 15  1  0
  3 19  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  8 14  1  0
  5 10  1  0
  5 11  1  0
  5 15  1  0
  6  9  1  0
  6 12  1  0
  6 13  1  0
  6 16  1  0
  7 10  1  0
  8 11  1  0
  7 14  1  0
  7 17  1  0
  7 12  1  0
  8 13  1  0
  5  9  1  0
  8 18  1  0
 20 22  1  0
 21 23  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1734895

   3,5,7-trimethyl-N-(pyrrolidine-1-carbothioyl)adamantane-1-carboxamide

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: 334.53

Molecular Weight (Monoisotopic): 334.2079

AlogP: 3.87

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.75

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays