Natural Product: NPC124849

Natural Product ID:  NPC124849
Common Name:   5-[(2S)-Pentan-2-Yl]-5-Prop-2-Enyl-1,3-Diazinane-2,4,6-Trione
IUPAC Name:   5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Synonyms:  
Molecular Formula:   C12H18N2O3
Standard InCHIKey:  KQPKPCNLIDLUMF-QMMMGPOBSA-N
Standard InCHI:  InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1
Canonical SMILES:  CCC[C@@H](C1(CC=C)C(=NC(=O)N=C1O)O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO20949 Paederiae scandentis herba NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT10 Individual Protein Geminin Homo sapiens Potency 3264.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 4.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29395.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 37007.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 46785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 52494.2 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC124849 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC21848
0.625 Remote Similarity NPC471597
0.622 Remote Similarity NPC224072
0.6029 Remote Similarity NPC39068
0.6024 Remote Similarity NPC39966
0.5902 Remote Similarity NPC15162
0.5857 Remote Similarity NPC321030
0.5781 Remote Similarity NPC87359
0.5781 Remote Similarity NPC180402
0.5775 Remote Similarity NPC326524
0.5775 Remote Similarity NPC329003
0.5775 Remote Similarity NPC325550
0.5765 Remote Similarity NPC471595
0.5758 Remote Similarity NPC261571
0.5758 Remote Similarity NPC214584
0.5758 Remote Similarity NPC26906
0.5753 Remote Similarity NPC316674
0.5732 Remote Similarity NPC469492
0.5672 Remote Similarity NPC179169
0.5672 Remote Similarity NPC35519
0.5672 Remote Similarity NPC306195
0.5672 Remote Similarity NPC49494
0.5672 Remote Similarity NPC137327
0.5672 Remote Similarity NPC157781
0.5672 Remote Similarity NPC181255
0.5672 Remote Similarity NPC188341
0.5663 Remote Similarity NPC469517
0.5652 Remote Similarity NPC242930
0.5634 Remote Similarity NPC325734
0.5634 Remote Similarity NPC210999
0.5634 Remote Similarity NPC10017
0.5618 Remote Similarity NPC316186
0.5616 Remote Similarity NPC41160
0.5606 Remote Similarity NPC329773
0.5604 Remote Similarity NPC314500

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC124849 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD834 Approved
1.0 High Similarity NPD835 Approved
0.9649 High Similarity NPD571 Approved
0.9474 High Similarity NPD570 Approved
0.9167 High Similarity NPD832 Approved
0.9167 High Similarity NPD833 Approved
0.9123 High Similarity NPD273 Approved
0.8596 High Similarity NPD9575 Approved
0.8421 Intermediate Similarity NPD611 Approved
0.8421 Intermediate Similarity NPD609 Approved
0.8125 Intermediate Similarity NPD277 Approved
0.807 Intermediate Similarity NPD325 Approved
0.807 Intermediate Similarity NPD324 Approved
0.806 Intermediate Similarity NPD791 Approved
0.806 Intermediate Similarity NPD1082 Approved
0.806 Intermediate Similarity NPD15 Approved
0.7966 Intermediate Similarity NPD608 Approved
0.7966 Intermediate Similarity NPD610 Approved
0.7895 Intermediate Similarity NPD323 Approved
0.7667 Intermediate Similarity NPD606 Approved
0.7667 Intermediate Similarity NPD607 Approved
0.7639 Intermediate Similarity NPD1346 Approved
0.7258 Intermediate Similarity NPD9652 Approved
0.7018 Intermediate Similarity NPD9400 Approved
0.7018 Intermediate Similarity NPD9399 Approved
0.6667 Remote Similarity NPD1347 Approved
0.6282 Remote Similarity NPD1345 Approved
0.618 Remote Similarity NPD719 Approved
0.618 Remote Similarity NPD720 Approved
0.6125 Remote Similarity NPD540 Approved
0.5889 Remote Similarity NPD752 Approved
0.5873 Remote Similarity NPD379 Clinical (unspecified phase)
0.5857 Remote Similarity NPD354 Approved
0.5843 Remote Similarity NPD790 Approved
0.5806 Remote Similarity NPD1875 Phase 1
0.5735 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5652 Remote Similarity NPD5771 Approved

Structure

External Identifiers

PubChem CID   30019
ChEMBL   CHEMBL2144731
ZINC  

Physicochemical Properties

Molecular Weight:  238.13
ALogP:  -0.2495
MLogP:  2.23
XLogP:  3.272
# Rotatable Bonds:  9
Polar Surface Area:  82.25
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  17

Download Data

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Similar NPs/Drugs