SID85271493

ID: ALA2145097

PubChem CID: 3923902

Max Phase: Preclinical

Molecular Formula: C18H22N4O4

Molecular Weight: 358.40

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O

Standard InChI:  InChI=1S/C18H22N4O4/c1-11-6-8-18(9-7-11)16(25)22(17(26)21-18)10-14(23)20-13-4-2-12(3-5-13)15(19)24/h2-5,11H,6-10H2,1H3,(H2,19,24)(H,20,23)(H,21,26)

Standard InChI Key:  FWVCRDMYNAPWMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4072    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -2.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    1.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6767   -0.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8379   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6943    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 11  2  0
  3 18  2  0
  4 26  2  0
  5 10  1  0
  5 11  1  0
  5 14  1  0
  6  9  1  0
  6 11  1  0
  7 18  1  0
  7 19  1  0
  8 26  1  0
  9 10  1  0
  9 12  1  0
  9 13  1  0
 12 15  1  0
 13 16  1  0
 14 18  1  0
 15 17  1  0
 16 17  1  0
 17 20  1  0
 19 22  2  0
 19 23  1  0
 21 24  2  0
 21 25  1  0
 21 26  1  0
 22 24  1  0
 23 25  2  0
M  END

Associated Targets(Human)

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 358.40Molecular Weight (Monoisotopic): 358.1641AlogP: 1.22#Rotatable Bonds: 4
Polar Surface Area: 121.60Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 11.19CX Basic pKa: CX LogP: 0.85CX LogD: 0.85
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):