Natural Product: NPC476687

Natural Product ID:  NPC476687
Common Name:   2-[(3S)-heptan-3-yl]-2,3-dihydro-1H-quinazolin-4-one
IUPAC Name:   2-[(3S)-heptan-3-yl]-2,3-dihydro-1H-quinazolin-4-one
Synonyms:  
Molecular Formula:   C15H22N2O
Standard InCHIKey:  YYUQLDLABXPGOV-ZSOXZCCMSA-N
Standard InCHI:  InChI=1S/C15H22N2O/c1-3-5-8-11(4-2)14-16-13-10-7-6-9-12(13)15(18)17-14/h6-7,9-11,14,16H,3-5,8H2,1-2H3,(H,17,18)/t11-,14?/m0/s1
Canonical SMILES:  CCCC[C@@H](C1Nc2ccccc2C(=N1)O)CC
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
NPO33632 Bacillus cereus 041381 Species NA NA isolated from the Coastal mud Baimajin, Danzhou, Hainan province of China PMID[21612927]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 5000 nM 21612927

  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 NPC476687 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 NPC476689
1.0 High Similarity NPC476685
0.8102 Intermediate Similarity NPC184437
0.8049 Intermediate Similarity NPC37584
0.781 Intermediate Similarity NPC226662
0.7538 Intermediate Similarity NPC314141
0.7348 Intermediate Similarity NPC205652
0.7343 Intermediate Similarity NPC253476
0.7338 Intermediate Similarity NPC141353
0.732 Intermediate Similarity NPC471132
0.729 Intermediate Similarity NPC469428
0.7197 Intermediate Similarity NPC131718
0.7197 Intermediate Similarity NPC68650
0.7162 Intermediate Similarity NPC43477
0.7152 Intermediate Similarity NPC476231
0.7143 Intermediate Similarity NPC325013
0.7111 Intermediate Similarity NPC147957
0.7107 Intermediate Similarity NPC476118
0.7105 Intermediate Similarity NPC254798
0.7092 Intermediate Similarity NPC250476
0.7059 Intermediate Similarity NPC313449
0.7042 Intermediate Similarity NPC476950
0.702 Intermediate Similarity NPC472103
0.7013 Intermediate Similarity NPC288445
0.7 Intermediate Similarity NPC472241
0.7 Intermediate Similarity NPC102423
0.6981 Remote Similarity NPC27904
0.6963 Remote Similarity NPC470550
0.6957 Remote Similarity NPC471130
0.6951 Remote Similarity NPC313791
0.6937 Remote Similarity NPC88970
0.6934 Remote Similarity NPC192209
0.6903 Remote Similarity NPC37548
0.6903 Remote Similarity NPC318086
0.6899 Remote Similarity NPC178681
0.6897 Remote Similarity NPC231382
0.6894 Remote Similarity NPC302790
0.689 Remote Similarity NPC476686
0.689 Remote Similarity NPC476688
0.689 Remote Similarity NPC105758
0.6889 Remote Similarity NPC187036
0.6889 Remote Similarity NPC296163
0.6886 Remote Similarity NPC72980
0.6875 Remote Similarity NPC197680
0.6875 Remote Similarity NPC259098
0.6863 Remote Similarity NPC472242
0.6848 Remote Similarity NPC34508
0.6848 Remote Similarity NPC259545
0.6839 Remote Similarity NPC237649
0.6839 Remote Similarity NPC300596
0.6824 Remote Similarity NPC173295
0.6813 Remote Similarity NPC471122
0.681 Remote Similarity NPC49954
0.681 Remote Similarity NPC474561
0.6792 Remote Similarity NPC285469
0.679 Remote Similarity NPC189116
0.6788 Remote Similarity NPC288232
0.6786 Remote Similarity NPC232340
0.6772 Remote Similarity NPC259644
0.6772 Remote Similarity NPC469763
0.6772 Remote Similarity NPC25008
0.6772 Remote Similarity NPC469760
0.6772 Remote Similarity NPC73952
0.6772 Remote Similarity NPC469786
0.6772 Remote Similarity NPC469765
0.6768 Remote Similarity NPC278874
0.6761 Remote Similarity NPC283130
0.6761 Remote Similarity NPC328683
0.6755 Remote Similarity NPC472243
0.6753 Remote Similarity NPC242556
0.6753 Remote Similarity NPC470824
0.6738 Remote Similarity NPC273830
0.6733 Remote Similarity NPC287358
0.6732 Remote Similarity NPC60553
0.673 Remote Similarity NPC212376
0.673 Remote Similarity NPC70922
0.673 Remote Similarity NPC80597
0.673 Remote Similarity NPC75540
0.673 Remote Similarity NPC211572
0.673 Remote Similarity NPC38736
0.673 Remote Similarity NPC470507
0.6728 Remote Similarity NPC85651
0.6728 Remote Similarity NPC282231
0.6728 Remote Similarity NPC47298
0.6728 Remote Similarity NPC315214
0.6711 Remote Similarity NPC2823
0.671 Remote Similarity NPC264589
0.6694 Remote Similarity NPC78154
0.6688 Remote Similarity NPC187951
0.6687 Remote Similarity NPC32028
0.6687 Remote Similarity NPC159319
0.6686 Remote Similarity NPC270009
0.6667 Remote Similarity NPC474479
0.6667 Remote Similarity NPC279918
0.6667 Remote Similarity NPC471743
0.6646 Remote Similarity NPC24678
0.6646 Remote Similarity NPC471124
0.6646 Remote Similarity NPC105818
0.6644 Remote Similarity NPC306397
0.6644 Remote Similarity NPC101372
0.6644 Remote Similarity NPC212125
0.6642 Remote Similarity NPC164802
0.6641 Remote Similarity NPC474430
0.6641 Remote Similarity NPC33168
0.6629 Remote Similarity NPC242209
0.6627 Remote Similarity NPC164664
0.6626 Remote Similarity NPC224632
0.6626 Remote Similarity NPC16667
0.6626 Remote Similarity NPC191863
0.6626 Remote Similarity NPC289776
0.6626 Remote Similarity NPC133470
0.6621 Remote Similarity NPC252794
0.6608 Remote Similarity NPC192270
0.6604 Remote Similarity NPC117032
0.6603 Remote Similarity NPC159856
0.6603 Remote Similarity NPC314372
0.6603 Remote Similarity NPC259678
0.6591 Remote Similarity NPC226778
0.6591 Remote Similarity NPC304761
0.6591 Remote Similarity NPC147000
0.6591 Remote Similarity NPC150254
0.6587 Remote Similarity NPC158129
0.6585 Remote Similarity NPC198747
0.6585 Remote Similarity NPC311276
0.6584 Remote Similarity NPC469785
0.6582 Remote Similarity NPC124005
0.6581 Remote Similarity NPC311330
0.6579 Remote Similarity NPC125746
0.6575 Remote Similarity NPC145754
0.657 Remote Similarity NPC48938
0.6568 Remote Similarity NPC288785
0.6566 Remote Similarity NPC63751
0.6566 Remote Similarity NPC317430
0.6565 Remote Similarity NPC327226
0.6554 Remote Similarity NPC314098
0.6552 Remote Similarity NPC171171
0.6552 Remote Similarity NPC474926
0.6549 Remote Similarity NPC326232
0.6548 Remote Similarity NPC208060
0.6547 Remote Similarity NPC222982
0.6543 Remote Similarity NPC469762
0.6541 Remote Similarity NPC471155
0.6541 Remote Similarity NPC211551
0.6541 Remote Similarity NPC472538
0.6532 Remote Similarity NPC204717
0.6529 Remote Similarity NPC293472
0.6527 Remote Similarity NPC194411
0.6524 Remote Similarity NPC230942
0.6524 Remote Similarity NPC472121
0.6524 Remote Similarity NPC315498
0.6522 Remote Similarity NPC207726
0.6522 Remote Similarity NPC471458
0.6516 Remote Similarity NPC308197
0.651 Remote Similarity NPC22079
0.6506 Remote Similarity NPC160105
0.6506 Remote Similarity NPC54988
0.6505 Remote Similarity NPC270241
0.6503 Remote Similarity NPC230869
0.6496 Remote Similarity NPC275410
0.6494 Remote Similarity NPC314002
0.6494 Remote Similarity NPC476319
0.6494 Remote Similarity NPC307396
0.6491 Remote Similarity NPC472443
0.6491 Remote Similarity NPC176199
0.6491 Remote Similarity NPC215795
0.6486 Remote Similarity NPC472245
0.6486 Remote Similarity NPC225400
0.6485 Remote Similarity NPC194640
0.6484 Remote Similarity NPC303045
0.6484 Remote Similarity NPC161972
0.6475 Remote Similarity NPC118202
0.6474 Remote Similarity NPC190296
0.6474 Remote Similarity NPC220765
0.6471 Remote Similarity NPC203754
0.6471 Remote Similarity NPC225857
0.6471 Remote Similarity NPC150048
0.6467 Remote Similarity NPC201700
0.6456 Remote Similarity NPC129042
0.6452 Remote Similarity NPC470786
0.645 Remote Similarity NPC474409
0.645 Remote Similarity NPC471294
0.645 Remote Similarity NPC314603
0.645 Remote Similarity NPC472123
0.6439 Remote Similarity NPC291610
0.6438 Remote Similarity NPC475763
0.6437 Remote Similarity NPC471742
0.6437 Remote Similarity NPC472294
0.6434 Remote Similarity NPC179605
0.6434 Remote Similarity NPC279385
0.6434 Remote Similarity NPC130931
0.6433 Remote Similarity NPC184964
0.6433 Remote Similarity NPC96890
0.6433 Remote Similarity NPC119569
0.6433 Remote Similarity NPC248454
0.6433 Remote Similarity NPC474081
0.6429 Remote Similarity NPC280548
0.6429 Remote Similarity NPC47986
0.6429 Remote Similarity NPC126481
0.6429 Remote Similarity NPC242933
0.6424 Remote Similarity NPC471177

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476687 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
0.8322 Intermediate Similarity NPD5546 Clinical (unspecified phase)
0.7972 Intermediate Similarity NPD6506 Clinical (unspecified phase)
0.7902 Intermediate Similarity NPD6301 Phase 2
0.7899 Intermediate Similarity NPD1316 Discontinued
0.7801 Intermediate Similarity NPD3864 Clinical (unspecified phase)
0.7737 Intermediate Similarity NPD995 Clinical (unspecified phase)
0.7677 Intermediate Similarity NPD184 Approved
0.7638 Intermediate Similarity NPD1108 Approved
0.7638 Intermediate Similarity NPD1107 Approved
0.7635 Intermediate Similarity NPD1664 Clinical (unspecified phase)
0.7595 Intermediate Similarity NPD1226 Approved
0.7466 Intermediate Similarity NPD1908 Phase 2
0.7413 Intermediate Similarity NPD2791 Discontinued
0.7343 Intermediate Similarity NPD1106 Discontinued
0.7312 Intermediate Similarity NPD3883 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD5989 Phase 1
0.7273 Intermediate Similarity NPD1595 Approved
0.7273 Intermediate Similarity NPD1594 Phase 3
0.7266 Intermediate Similarity NPD993 Approved
0.7266 Intermediate Similarity NPD990 Approved
0.7255 Intermediate Similarity NPD2188 Approved
0.7255 Intermediate Similarity NPD2882 Phase 1
0.7218 Intermediate Similarity NPD1813 Discontinued
0.7214 Intermediate Similarity NPD2840 Approved
0.7206 Intermediate Similarity NPD2210 Approved
0.7206 Intermediate Similarity NPD2212 Approved
0.719 Intermediate Similarity NPD2328 Phase 2
0.7181 Intermediate Similarity NPD1592 Phase 3
0.7181 Intermediate Similarity NPD4430 Phase 2
0.7179 Intermediate Similarity NPD7735 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD2470 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD1397 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD1305 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1325 Approved
0.7143 Intermediate Similarity NPD6320 Approved
0.7143 Intermediate Similarity NPD1326 Approved
0.7124 Intermediate Similarity NPD1405 Approved
0.7117 Intermediate Similarity NPD5153 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD2468 Approved
0.7115 Intermediate Similarity NPD2469 Approved
0.7107 Intermediate Similarity NPD5138 Approved
0.7107 Intermediate Similarity NPD5140 Approved
0.709 Intermediate Similarity NPD5631 Phase 3
0.7083 Intermediate Similarity NPD865 Approved
0.7083 Intermediate Similarity NPD864 Approved
0.7078 Intermediate Similarity NPD3329 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD1764 Approved
0.7068 Intermediate Similarity NPD1762 Approved
0.7063 Intermediate Similarity NPD6359 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD7481 Approved
0.7059 Intermediate Similarity NPD7480 Approved
0.7054 Intermediate Similarity NPD563 Approved
0.7054 Intermediate Similarity NPD564 Approved
0.7032 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD6158 Phase 2
0.7019 Intermediate Similarity NPD3587 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD3149 Approved
0.7015 Intermediate Similarity NPD2659 Approved
0.7015 Intermediate Similarity NPD2658 Approved
0.7015 Intermediate Similarity NPD3147 Approved
0.7015 Intermediate Similarity NPD3150 Approved
0.7015 Intermediate Similarity NPD3148 Approved
0.7014 Intermediate Similarity NPD1001 Discontinued
0.7 Intermediate Similarity NPD964 Approved
0.6981 Remote Similarity NPD6524 Clinical (unspecified phase)
0.698 Remote Similarity NPD6522 Clinical (unspecified phase)
0.6977 Remote Similarity NPD1235 Phase 3
0.6977 Remote Similarity NPD5042 Phase 1
0.6944 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6933 Remote Similarity NPD3625 Discontinued
0.6923 Remote Similarity NPD5663 Discontinued
0.6919 Remote Similarity NPD1043 Phase 3
0.6912 Remote Similarity NPD2622 Approved
0.6909 Remote Similarity NPD5065 Approved
0.6905 Remote Similarity NPD7867 Phase 1
0.6899 Remote Similarity NPD2789 Approved
0.6897 Remote Similarity NPD4274 Approved
0.6897 Remote Similarity NPD3720 Discontinued
0.6897 Remote Similarity NPD4275 Approved
0.6894 Remote Similarity NPD2678 Approved
0.6894 Remote Similarity NPD2679 Approved
0.689 Remote Similarity NPD4150 Clinical (unspecified phase)
0.689 Remote Similarity NPD3824 Phase 1
0.689 Remote Similarity NPD4083 Discontinued
0.6875 Remote Similarity NPD5599 Discontinued
0.6867 Remote Similarity NPD2380 Approved
0.6867 Remote Similarity NPD2382 Approved
0.6867 Remote Similarity NPD2381 Approved
0.6866 Remote Similarity NPD2999 Approved
0.6866 Remote Similarity NPD3001 Approved
0.6859 Remote Similarity NPD3277 Phase 3
0.6842 Remote Similarity NPD1625 Approved
0.6836 Remote Similarity NPD5856 Discontinued
0.6835 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6832 Remote Similarity NPD4871 Phase 2
0.6818 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6815 Remote Similarity NPD9715 Phase 2
0.6812 Remote Similarity NPD9247 Phase 3
0.6797 Remote Similarity NPD2387 Approved
0.6794 Remote Similarity NPD414 Discontinued
0.6781 Remote Similarity NPD4866 Approved
0.6781 Remote Similarity NPD4867 Approved
0.6781 Remote Similarity NPD3841 Phase 3
0.6776 Remote Similarity NPD1189 Approved
0.6761 Remote Similarity NPD478 Approved
0.6757 Remote Similarity NPD7200 Approved
0.6753 Remote Similarity NPD3813 Approved
0.6753 Remote Similarity NPD5595 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4462 Approved
0.6752 Remote Similarity NPD4463 Approved
0.6752 Remote Similarity NPD2398 Phase 3
0.675 Remote Similarity NPD4670 Clinical (unspecified phase)
0.675 Remote Similarity NPD4671 Clinical (unspecified phase)
0.675 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6748 Remote Similarity NPD3363 Clinical (unspecified phase)
0.6746 Remote Similarity NPD6833 Clinical (unspecified phase)
0.6744 Remote Similarity NPD706 Phase 1
0.6739 Remote Similarity NPD2463 Approved
0.6739 Remote Similarity NPD2464 Approved
0.6739 Remote Similarity NPD2467 Approved
0.6738 Remote Similarity NPD1236 Phase 3
0.6736 Remote Similarity NPD6900 Discontinued
0.6731 Remote Similarity NPD4888 Discontinued
0.6731 Remote Similarity NPD5881 Clinical (unspecified phase)
0.6731 Remote Similarity NPD4703 Approved
0.6731 Remote Similarity NPD4702 Approved
0.6728 Remote Similarity NPD1685 Approved
0.6728 Remote Similarity NPD1684 Approved
0.6724 Remote Similarity NPD5117 Phase 2
0.6718 Remote Similarity NPD179 Clinical (unspecified phase)
0.6718 Remote Similarity NPD1728 Clinical (unspecified phase)
0.6716 Remote Similarity NPD1539 Approved
0.6712 Remote Similarity NPD1271 Clinical (unspecified phase)
0.671 Remote Similarity NPD5839 Clinical (unspecified phase)
0.6708 Remote Similarity NPD4860 Clinical (unspecified phase)
0.6708 Remote Similarity NPD6283 Phase 2
0.6708 Remote Similarity NPD4514 Approved
0.6707 Remote Similarity NPD1965 Approved
0.6707 Remote Similarity NPD6767 Clinical (unspecified phase)
0.6707 Remote Similarity NPD6316 Clinical (unspecified phase)
0.6707 Remote Similarity NPD6492 Phase 2
0.6705 Remote Similarity NPD5428 Discontinued
0.6692 Remote Similarity NPD1417 Approved
0.6692 Remote Similarity NPD1419 Approved
0.6691 Remote Similarity NPD313 Approved
0.669 Remote Similarity NPD2173 Clinical (unspecified phase)
0.6689 Remote Similarity NPD2003 Phase 1
0.6687 Remote Similarity NPD2215 Approved
0.6687 Remote Similarity NPD2216 Approved
0.6667 Remote Similarity NPD4999 Phase 3
0.6667 Remote Similarity NPD9587 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5596 Phase 2
0.6667 Remote Similarity NPD4998 Phase 3
0.6667 Remote Similarity NPD2583 Phase 2
0.6646 Remote Similarity NPD212 Discontinued
0.6645 Remote Similarity NPD2887 Clinical (unspecified phase)
0.6645 Remote Similarity NPD6606 Clinical (unspecified phase)
0.6644 Remote Similarity NPD2036 Approved
0.6644 Remote Similarity NPD9284 Approved
0.6644 Remote Similarity NPD9080 Approved
0.6642 Remote Similarity NPD477 Phase 1
0.6641 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6623 Remote Similarity NPD6636 Phase 3
0.6623 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6623 Remote Similarity NPD4411 Phase 1
0.6623 Remote Similarity NPD4410 Clinical (unspecified phase)
0.6617 Remote Similarity NPD1064 Approved
0.6617 Remote Similarity NPD1065 Approved
0.6611 Remote Similarity NPD3814 Phase 1
0.6609 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6605 Remote Similarity NPD5255 Approved
0.6605 Remote Similarity NPD4485 Approved
0.6605 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6605 Remote Similarity NPD1554 Clinical (unspecified phase)
0.6604 Remote Similarity NPD6707 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3248 Phase 1
0.6604 Remote Similarity NPD5267 Discontinued
0.6603 Remote Similarity NPD3278 Clinical (unspecified phase)
0.6601 Remote Similarity NPD6789 Approved
0.6601 Remote Similarity NPD9477 Approved
0.66 Remote Similarity NPD3851 Clinical (unspecified phase)
0.6591 Remote Similarity NPD311 Approved
0.6591 Remote Similarity NPD310 Approved
0.6591 Remote Similarity NPD5641 Discontinued
0.6591 Remote Similarity NPD10 Approved
0.6591 Remote Similarity NPD309 Approved
0.6591 Remote Similarity NPD314 Approved
0.6591 Remote Similarity NPD315 Approved
0.6587 Remote Similarity NPD5680 Clinical (unspecified phase)
0.6584 Remote Similarity NPD7091 Discontinued
0.6581 Remote Similarity NPD3717 Discontinued
0.6581 Remote Similarity NPD3016 Clinical (unspecified phase)
0.6579 Remote Similarity NPD1626 Approved
0.6573 Remote Similarity NPD2131 Approved
0.6567 Remote Similarity NPD4115 Approved
0.6567 Remote Similarity NPD4114 Approved
0.6558 Remote Similarity NPD1649 Discontinued
0.6554 Remote Similarity NPD6887 Clinical (unspecified phase)
0.6554 Remote Similarity NPD1070 Approved
0.6554 Remote Similarity NPD3404 Approved

Structure

External Identifiers

PubChem CID   56666532
ChEMBL   CHEMBL1797819
ZINC  

Physicochemical Properties

Molecular Weight:  246.17
ALogP:  -1.7368
MLogP:  2.78
XLogP:  5.196
# Rotatable Bonds:  8
Polar Surface Area:  44.62
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  18

Download Data

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Biological Activities  
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