SID17513850

ID: ALA1540232

Cas Number: 128156-87-6

PubChem CID: 1674237

Max Phase: Preclinical

Molecular Formula: C23H30N4O3

Molecular Weight: 410.52

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(O)(C(=O)NNC(=O)CN2CCN(C)CC2)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C23H30N4O3/c1-17-4-8-19(9-5-17)23(30,20-10-6-18(2)7-11-20)22(29)25-24-21(28)16-27-14-12-26(3)13-15-27/h4-11,30H,12-16H2,1-3H3,(H,24,28)(H,25,29)

Standard InChI Key:  IBKGYLGGLNADHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.5874   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -0.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -0.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157    0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 11  2  0
  3 22  2  0
  4  5  1  0
  4 11  1  0
  5 22  1  0
  6 23  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  2  0
  9 14  1  0
 10 13  2  0
 10 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 16 20  2  0
 17 21  2  0
 18 20  1  0
 19 21  1  0
 20 24  1  0
 21 25  1  0
 22 23  1  0
 26 28  1  0
 27 29  1  0
M  END

Associated Targets(Human)

PTBP1 Tbio Polypyrimidine tract-binding protein 1 (306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALPL Tchem Alkaline phosphatase, tissue-nonspecific isozyme (1551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 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: 410.52Molecular Weight (Monoisotopic): 410.2318AlogP: 0.93#Rotatable Bonds: 5
Polar Surface Area: 84.91Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 10.34CX Basic pKa: 7.20CX LogP: 1.93CX LogD: 1.71
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.64Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):