SID16952489

ID: ALA1604990

PubChem CID: 11834397

Max Phase: Preclinical

Molecular Formula: C19H27BrN4S

Molecular Weight: 342.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CC(C)(C)c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1

Standard InChI:  InChI=1S/C19H26N4S.BrH/c1-19(2,3)15-10-8-14(9-11-15)16-13-24-18(21-16)23-22-17-7-5-4-6-12-20-17;/h8-11,13H,4-7,12H2,1-3H3,(H,20,22)(H,21,23);1H

Standard InChI Key:  FEYYSMQPLBJMDD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.2876   -1.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -0.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -1.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -3.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -3.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2  6  1  0
  2  8  2  0
  3  4  1  0
  3  8  1  0
  4 16  1  0
  5 16  2  0
  5 21  1  0
  6  7  1  0
  6 10  2  0
  7 12  2  0
  7 13  1  0
  9 11  1  0
  9 14  2  0
  9 15  1  0
 11 17  1  0
 11 18  1  0
 11 19  1  0
 12 14  1  0
 13 15  2  0
 16 20  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
M  END

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: 342.51

Molecular Weight (Monoisotopic): 342.1878

AlogP: 5.00

#Rotatable Bonds: 3

Polar Surface Area: 49.31

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: 5.47

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays