SID3715844

ID: ALA1604176

PubChem CID: 2086118

Max Phase: Preclinical

Molecular Formula: C17H20N4O4

Molecular Weight: 344.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C17H20N4O4/c22-14(19-17(24)18-11-6-2-1-3-7-11)10-25-16(23)15-12-8-4-5-9-13(12)20-21-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,20,21)(H2,18,19,22,24)

Standard InChI Key:  SCFFCVWWFNVEPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.8023   -2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 17  1  0
  2 12  2  0
  3 18  2  0
  4 19  2  0
  5  6  1  0
  5 10  1  0
  6 11  2  0
  7 18  1  0
  7 19  1  0
  8 19  1  0
  8 20  1  0
  9 10  2  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 11 14  1  0
 13 15  2  0
 14 16  2  0
 15 16  1  0
 17 18  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604176

   [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-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: 344.37

Molecular Weight (Monoisotopic): 344.1485

AlogP: 1.88

#Rotatable Bonds: 4

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.72

CX Basic pKa: 0.50

CX LogP: 1.93

CX LogD: 1.76

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays