SID124948208

ID: ALA3856074

PubChem CID: 42166764

Max Phase: Preclinical

Molecular Formula: C22H29N5O3S2

Molecular Weight: 475.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCc4sccc4C3)c2n1C

Standard InChI:  InChI=1S/C22H29N5O3S2/c1-14(2)10-20-23-18-12-16(24-32(29,30)25(3)4)11-17(21(18)26(20)5)22(28)27-8-6-19-15(13-27)7-9-31-19/h7,9,11-12,14,24H,6,8,10,13H2,1-5H3

Standard InChI Key:  NWAOIXDPFVJZFI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.0483   10.2221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    7.6856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512    3.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823    8.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   10.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0612    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    5.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    9.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601   11.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483    5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5530    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512    4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    7.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483    7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3030    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    7.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    7.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    6.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208   12.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   12.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5530    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5530    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  1 10  1  0
  2 22  1  0
  2 28  1  0
  3 15  2  0
  6 11  1  0
  6 14  1  0
  6 23  1  0
  7 13  1  0
  7 14  2  0
  8 15  1  0
  8 19  1  0
  8 24  1  0
  9 16  1  0
 10 29  1  0
 10 30  1  0
 11 12  2  0
 11 13  1  0
 12 15  1  0
 12 17  1  0
 13 18  2  0
 14 21  1  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 20 22  2  0
 20 26  1  0
 21 27  1  0
 22 25  1  0
 24 25  1  0
 26 28  2  0
 27 31  1  0
 27 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856074

   5-[6-(dimethylsulfamoylamino)-3-methyl-2-(2-methylpropyl)benzimidazole-4-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

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: 475.64

Molecular Weight (Monoisotopic): 475.1712

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 87.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 5.54

CX LogP: 2.38

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays