Natural Product: NPC315744

Natural Product ID:  NPC315744
Common Name:   3-Epi-Deoxynegamycin
IUPAC Name:   2-[[[(3S)-3,6-diaminohexanoyl]amino]-methylamino]acetic acid
Synonyms:  
Molecular Formula:   C9H20N4O3
Standard InCHIKey:  GMDVGRCKPKMEFK-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1
Canonical SMILES:  NCCC[C@@H](CC(=NN(CC(=O)O)C)O)N
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
NPO28220.1 Streptomyces goshikiensis md967-a2 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio = 2.94 26101575

  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 NPC315744 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
0.8788 High Similarity NPC55274
0.8169 Intermediate Similarity NPC37681
0.7778 Intermediate Similarity NPC254541
0.7778 Intermediate Similarity NPC320598
0.7619 Intermediate Similarity NPC176164
0.7619 Intermediate Similarity NPC189301
0.7188 Intermediate Similarity NPC278209
0.697 Remote Similarity NPC321536
0.697 Remote Similarity NPC327748
0.697 Remote Similarity NPC317143
0.697 Remote Similarity NPC321468
0.697 Remote Similarity NPC316826
0.6866 Remote Similarity NPC329564
0.6866 Remote Similarity NPC327170
0.6769 Remote Similarity NPC38463
0.6719 Remote Similarity NPC321118
0.6719 Remote Similarity NPC316889
0.6667 Remote Similarity NPC318260
0.6667 Remote Similarity NPC297220
0.6667 Remote Similarity NPC317147
0.6618 Remote Similarity NPC143722
0.6613 Remote Similarity NPC112890
0.6613 Remote Similarity NPC316231
0.6613 Remote Similarity NPC324825
0.6562 Remote Similarity NPC190184
0.6562 Remote Similarity NPC197087
0.6533 Remote Similarity NPC315897
0.6515 Remote Similarity NPC325985
0.6479 Remote Similarity NPC278881
0.6471 Remote Similarity NPC64250
0.6471 Remote Similarity NPC476537
0.6471 Remote Similarity NPC276928
0.6471 Remote Similarity NPC216415
0.6471 Remote Similarity NPC268927
0.6452 Remote Similarity NPC153370
0.64 Remote Similarity NPC328457
0.6389 Remote Similarity NPC470108
0.6364 Remote Similarity NPC322573
0.6364 Remote Similarity NPC327831
0.6351 Remote Similarity NPC472579
0.6338 Remote Similarity NPC57420
0.6333 Remote Similarity NPC198301
0.6301 Remote Similarity NPC470109
0.6286 Remote Similarity NPC314510
0.625 Remote Similarity NPC329181
0.625 Remote Similarity NPC325597
0.625 Remote Similarity NPC319110
0.625 Remote Similarity NPC174304
0.623 Remote Similarity NPC118459
0.623 Remote Similarity NPC327698
0.6216 Remote Similarity NPC470110
0.6216 Remote Similarity NPC319046
0.619 Remote Similarity NPC93081
0.619 Remote Similarity NPC140872
0.6143 Remote Similarity NPC321419
0.6133 Remote Similarity NPC133183
0.6133 Remote Similarity NPC126779
0.6111 Remote Similarity NPC289691
0.6098 Remote Similarity NPC314466
0.6094 Remote Similarity NPC328378
0.6087 Remote Similarity NPC11433
0.6087 Remote Similarity NPC245346
0.6087 Remote Similarity NPC302003
0.6056 Remote Similarity NPC477644
0.6 Remote Similarity NPC327239
0.6 Remote Similarity NPC107224
0.6 Remote Similarity NPC319175
0.5972 Remote Similarity NPC327252
0.597 Remote Similarity NPC279661
0.597 Remote Similarity NPC183845
0.5921 Remote Similarity NPC322274
0.5915 Remote Similarity NPC177191
0.5909 Remote Similarity NPC322946
0.589 Remote Similarity NPC226453
0.589 Remote Similarity NPC103130
0.5846 Remote Similarity NPC226027
0.5846 Remote Similarity NPC84636
0.5846 Remote Similarity NPC62045
0.5846 Remote Similarity NPC174246
0.5846 Remote Similarity NPC43204
0.5846 Remote Similarity NPC245027
0.5846 Remote Similarity NPC162620
0.5844 Remote Similarity NPC478256
0.5833 Remote Similarity NPC53858
0.5833 Remote Similarity NPC118429
0.5833 Remote Similarity NPC84128
0.5833 Remote Similarity NPC121517
0.5833 Remote Similarity NPC326992
0.5833 Remote Similarity NPC168375
0.5821 Remote Similarity NPC329495
0.5811 Remote Similarity NPC41429
0.5806 Remote Similarity NPC323974
0.5806 Remote Similarity NPC43264
0.5789 Remote Similarity NPC81647
0.5758 Remote Similarity NPC50457
0.575 Remote Similarity NPC327272
0.5733 Remote Similarity NPC327985
0.5733 Remote Similarity NPC325534
0.5714 Remote Similarity NPC15864
0.5714 Remote Similarity NPC329263
0.5696 Remote Similarity NPC185084
0.5694 Remote Similarity NPC68974
0.5676 Remote Similarity NPC145658
0.5672 Remote Similarity NPC200550
0.5672 Remote Similarity NPC155156
0.5658 Remote Similarity NPC221764
0.5658 Remote Similarity NPC196359
0.5658 Remote Similarity NPC78312
0.5658 Remote Similarity NPC135539
0.5645 Remote Similarity NPC291186
0.5645 Remote Similarity NPC167986
0.5625 Remote Similarity NPC43219
0.5625 Remote Similarity NPC476248
0.5625 Remote Similarity NPC320221
0.5616 Remote Similarity NPC322206
0.5606 Remote Similarity NPC80350
0.56 Remote Similarity NPC472609

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC315744 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
0.6901 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6818 Remote Similarity NPD9433 Approved
0.6761 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6757 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6613 Remote Similarity NPD9044 Approved
0.6613 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8785 Approved
0.6533 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6452 Remote Similarity NPD8614 Approved
0.6341 Remote Similarity NPD4829 Discontinued
0.6301 Remote Similarity NPD886 Clinical (unspecified phase)
0.625 Remote Similarity NPD348 Approved
0.6234 Remote Similarity NPD366 Approved
0.6216 Remote Similarity NPD4241 Registered
0.6216 Remote Similarity NPD337 Discontinued
0.619 Remote Similarity NPD8809 Approved
0.619 Remote Similarity NPD8808 Approved
0.6184 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6133 Remote Similarity NPD4242 Approved
0.6104 Remote Similarity NPD1147 Phase 2
0.6087 Remote Similarity NPD8865 Approved
0.6081 Remote Similarity NPD9232 Phase 2
0.6081 Remote Similarity NPD9233 Phase 3
0.6081 Remote Similarity NPD9231 Phase 3
0.6071 Remote Similarity NPD3733 Clinical (unspecified phase)
0.6056 Remote Similarity NPD574 Approved
0.5972 Remote Similarity NPD575 Clinical (unspecified phase)
0.5955 Remote Similarity NPD4261 Phase 1
0.5909 Remote Similarity NPD9441 Phase 2
0.589 Remote Similarity NPD9046 Phase 3
0.589 Remote Similarity NPD9048 Approved
0.589 Remote Similarity NPD9047 Approved
0.589 Remote Similarity NPD9045 Approved
0.5846 Remote Similarity NPD9018 Approved
0.5846 Remote Similarity NPD9017 Approved
0.5833 Remote Similarity NPD9014 Approved
0.5806 Remote Similarity NPD9019 Approved
0.5753 Remote Similarity NPD9676 Phase 3
0.5738 Remote Similarity NPD9227 Discontinued
0.5733 Remote Similarity NPD8952 Approved
0.5714 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6699 Clinical (unspecified phase)
0.5694 Remote Similarity NPD1155 Discontinued
0.5692 Remote Similarity NPD362 Phase 1
0.5658 Remote Similarity NPD2263 Discontinued
0.5658 Remote Similarity NPD8868 Approved
0.5645 Remote Similarity NPD8804 Approved
0.5645 Remote Similarity NPD8805 Approved
0.5606 Remote Similarity NPD2265 Approved
0.5606 Remote Similarity NPD2264 Approved

Structure

External Identifiers

PubChem CID   42831
ChEMBL   CHEMBL3586512
ZINC  

Physicochemical Properties

Molecular Weight:  232.15
ALogP:  -2.4875
MLogP:  1.68
XLogP:  -3.371
# Rotatable Bonds:  13
Polar Surface Area:  125.17
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  16

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs