SID7976730

ID: ALA1472505

Cas Number: 615271-09-5

PubChem CID: 5736117

Max Phase: Preclinical

Molecular Formula: C24H23N3O4S

Molecular Weight: 449.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1

Standard InChI:  InChI=1S/C24H23N3O4S/c1-2-14-31-18-8-6-17(7-9-18)22(28)20-21(19-5-3-15-32-19)27(24(30)23(20)29)12-4-11-26-13-10-25-16-26/h2-3,5-10,13,15-16,21,29H,1,4,11-12,14H2

Standard InChI Key:  HGZQMIUAYXOXMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.3932   -1.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -5.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -1.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -5.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -6.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -7.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -8.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 20  1  0
  2 11  1  0
  3 12  2  0
  4 13  2  0
  5 25  1  0
  5 29  1  0
  6  9  1  0
  6 12  1  0
  6 16  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 27  2  0
  8 30  1  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 10 13  1  0
 11 12  1  0
 13 15  1  0
 14 17  2  0
 15 18  2  0
 15 19  1  0
 16 22  1  0
 17 21  1  0
 18 23  1  0
 19 24  2  0
 20 21  2  0
 22 26  1  0
 23 25  2  0
 24 25  1  0
 28 30  2  0
 29 31  1  0
 31 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1472505

   3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-[4-(prop-2-en-1-yloxy)benzoyl]-5-(thiophen-2-yl)-2,5-dihydro-1H-pyrrol-2-one

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: 449.53

Molecular Weight (Monoisotopic): 449.1409

AlogP: 4.18

#Rotatable Bonds: 10

Polar Surface Area: 84.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 6.79

CX LogP: 2.71

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays