SID24387464

ID: ALA1444513

PubChem CID: 16010905

Max Phase: Preclinical

Molecular Formula: C27H34N4O2S

Molecular Weight: 478.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21

Standard InChI:  InChI=1S/C27H34N4O2S/c1-4-31-22-9-15-34-25(22)17-24(31)27(33)30-10-5-6-21(18-30)26(32)29-13-11-28(12-14-29)23-16-19(2)7-8-20(23)3/h7-9,15-17,21H,4-6,10-14,18H2,1-3H3

Standard InChI Key:  XSSDSUNYWITEPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.4546   -1.5852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -0.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    4.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    4.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 17  1  0
  2 11  2  0
  3 18  2  0
  4  8  1  0
  4  9  1  0
  4 15  1  0
  5 11  1  0
  5 16  1  0
  5 19  1  0
  6 18  1  0
  6 23  1  0
  6 24  1  0
  7 20  1  0
  7 25  1  0
  7 26  1  0
  8 11  1  0
  8 12  2  0
  9 10  2  0
  9 13  1  0
 10 12  1  0
 13 17  2  0
 14 16  1  0
 14 18  1  0
 14 21  1  0
 15 29  1  0
 19 22  1  0
 20 27  2  0
 20 28  1  0
 21 22  1  0
 23 25  1  0
 24 26  1  0
 27 31  1  0
 27 33  1  0
 28 30  2  0
 30 32  1  0
 30 34  1  0
 31 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1444513

   [4-(2,5-Dimethylphenyl)piperazin-1-yl]-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methanone

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: 478.66

Molecular Weight (Monoisotopic): 478.2402

AlogP: 4.54

#Rotatable Bonds: 4

Polar Surface Area: 48.79

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.77

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays