SID3717401

ID: ALA1604646

PubChem CID: 2571603

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O5

Molecular Weight: 423.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)o1

Standard InChI:  InChI=1S/C19H16Cl2N2O5/c1-11-16(17(21)23(22-11)9-12-5-3-4-6-14(12)20)19(25)27-10-13-7-8-15(28-13)18(24)26-2/h3-8H,9-10H2,1-2H3

Standard InChI Key:  HYRZMGIOWURRLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.9733   -2.5656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -5.5134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -3.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -2.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    2.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -5.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 20  1  0
  3 13  1  0
  3 18  1  0
  4 16  1  0
  4 17  1  0
  5 13  2  0
  6 24  1  0
  6 28  1  0
  7 24  2  0
  8  9  1  0
  8 11  1  0
  8 14  1  0
  9 12  2  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 12 19  1  0
 14 15  1  0
 15 20  1  0
 15 23  2  0
 16 18  1  0
 16 21  2  0
 17 22  2  0
 17 24  1  0
 20 25  2  0
 21 22  1  0
 23 26  1  0
 25 27  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604646

   (5-Methoxycarbonylfuran-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

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: 423.25

Molecular Weight (Monoisotopic): 422.0436

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.56

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays