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N-(4-(((2,4-Diaminoquinazolin-6-yl)amino)methyl)phenethyl)-2-phenylacetamide

ID: ALA4203015

PubChem CID: 141482990

Max Phase: Preclinical

Molecular Formula: C25H26N6O

Molecular Weight: 426.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C25H26N6O/c26-24-21-15-20(10-11-22(21)30-25(27)31-24)29-16-19-8-6-17(7-9-19)12-13-28-23(32)14-18-4-2-1-3-5-18/h1-11,15,29H,12-14,16H2,(H,28,32)(H4,26,27,30,31)

Standard InChI Key:  MSTXQGIZXLHRTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.7758   -8.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7746   -9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4827  -10.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4809   -8.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895   -8.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1903   -9.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8988  -10.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6071   -9.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6023   -8.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8932   -8.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4784   -7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0666  -10.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3075   -8.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0177   -8.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7229   -8.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4309   -8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1356   -8.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1310   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7141   -7.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8357   -7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464   -7.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2511   -7.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9618   -7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6665   -7.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9679   -8.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3772   -7.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3792   -8.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0891   -8.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7947   -8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7860   -7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0756   -7.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  2 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 24 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4203015

    ---

Associated Targets(non-human)

Cysteine protease falcipain-2 (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dihydrofolate reductase (1810 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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

Calculated Properties

Molecular Weight: 426.52Molecular Weight (Monoisotopic): 426.2168AlogP: 3.31#Rotatable Bonds: 8
Polar Surface Area: 118.95Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.41CX LogP: 3.31CX LogD: 3.00
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.34Np Likeness Score: -1.10

References

1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J..  (2017)  Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely.,  25  (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017]

Source