SID124949964

ID: ALA3856075

PubChem CID: 42424017

Max Phase: Preclinical

Molecular Formula: C24H28N4O5S

Molecular Weight: 484.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNS(=O)(=O)N(C)C)C3)o2)cc1

Standard InChI:  InChI=1S/C24H28N4O5S/c1-16-21(14-26-34(30,31)27(2)3)20-11-12-28(15-18(20)13-25-16)24(29)23-10-9-22(33-23)17-5-7-19(32-4)8-6-17/h5-10,13,26H,11-12,14-15H2,1-4H3

Standard InChI Key:  KYTPDWBEMISAFA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   18.9984    3.7870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484    7.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6390    3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5115    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    6.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9984    8.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2484    5.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4473    4.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4984    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7484    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9984    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484    5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7484    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2485    5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4984    8.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7484    5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2484    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8356    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9032    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 15  1  0
  2 20  1  0
  3 14  2  0
  6 29  1  0
  6 34  1  0
  7 14  1  0
  7 16  1  0
  7 19  1  0
  8 17  1  0
  8 21  2  0
  9 22  1  0
 10 32  1  0
 10 33  1  0
 11 12  2  0
 11 13  1  0
 11 18  1  0
 12 16  1  0
 12 21  1  0
 13 17  2  0
 13 22  1  0
 14 15  1  0
 15 23  2  0
 17 28  1  0
 18 19  1  0
 20 24  1  0
 20 25  2  0
 23 25  1  0
 24 26  2  0
 24 27  1  0
 26 30  1  0
 27 31  2  0
 29 30  2  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856075

   5-[(dimethylsulfamoylamino)methyl]-2-[5-(4-methoxyphenyl)furan-2-carbonyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine

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: 484.58

Molecular Weight (Monoisotopic): 484.1780

AlogP: 2.75

#Rotatable Bonds: 7

Polar Surface Area: 104.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.87

CX Basic pKa: 5.20

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays