NPASS drugs

Drug Information

Drug ID:	NPD8641
Drug Name:	Calcitonin
Molecular Formula:	C51H71N5O5
Canonical SMILES:	NCCCCC1C(=O)CC(Cc2ccccc2)C(=O)C(C)C(Cc2cnc[nH]2)C(=C)CC(CCCN=C(CC(C(=C)C1C)C(C(=O)C(Cc1ccccc1)NC)C)O)C(=O)C
Standard InCHI:	InChI=1S/C51H71N5O5/c1-33-25-41(38(6)57)21-16-24-55-49(59)30-46(37(5)51(61)47(53-7)27-40-19-12-9-13-20-40)35(3)34(2)44(22-14-15-23-52)48(58)28-42(26-39-17-10-8-11-18-39)50(60)36(4)45(33)29-43-31-54-32-56-43/h8-13,17-20,31-32,34,36-37,41-42,44-47,53H,1,3,14-16,21-30,52H2,2,4-7H3,(H,54,56)(H,55,59)
Standard InCHIKey:	DFBUKAGMZUKJGY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8641

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	253
0.1-0.2	1353
0.2-0.3	9037
0.3-0.4	15409
0.4-0.5	2343
0.5-0.6	1834
0.6-0.7	625
0.7-0.8	35
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8291	NPC238945
Intermediate Similarity	0.7847	NPC323244
Intermediate Similarity	0.77	NPC328924
Intermediate Similarity	0.7689	NPC69843
Intermediate Similarity	0.7571	NPC282531
Intermediate Similarity	0.7512	NPC54981
Intermediate Similarity	0.7475	NPC473376
Intermediate Similarity	0.7413	NPC54537
Intermediate Similarity	0.7371	NPC94752
Intermediate Similarity	0.7366	NPC71238
Intermediate Similarity	0.7342	NPC295452
Intermediate Similarity	0.7342	NPC171393
Intermediate Similarity	0.7282	NPC116555
Intermediate Similarity	0.7273	NPC54744
Intermediate Similarity	0.7177	NPC320968
Intermediate Similarity	0.717	NPC267811
Intermediate Similarity	0.713	NPC64216
Intermediate Similarity	0.7121	NPC321708
Intermediate Similarity	0.7109	NPC282247
Intermediate Similarity	0.7107	NPC235684
Intermediate Similarity	0.7094	NPC171317
Intermediate Similarity	0.7092	NPC228835
Intermediate Similarity	0.7081	NPC162860
Intermediate Similarity	0.7081	NPC478158
Intermediate Similarity	0.7067	NPC54420
Intermediate Similarity	0.7062	NPC213468
Intermediate Similarity	0.7062	NPC248041
Intermediate Similarity	0.7062	NPC126709
Intermediate Similarity	0.7062	NPC283219
Intermediate Similarity	0.7056	NPC281049
Intermediate Similarity	0.7047	NPC267885
Intermediate Similarity	0.7039	NPC476874
Intermediate Similarity	0.7037	NPC473317
Intermediate Similarity	0.7035	NPC213629
Intermediate Similarity	0.702	NPC62749
Intermediate Similarity	0.7	NPC160105
Remote Similarity	0.6995	NPC203468
Remote Similarity	0.6995	NPC11445
Remote Similarity	0.6995	NPC149155
Remote Similarity	0.6995	NPC110500
Remote Similarity	0.697	NPC477118
Remote Similarity	0.6961	NPC227582
Remote Similarity	0.6946	NPC157828
Remote Similarity	0.6946	NPC195239
Remote Similarity	0.6943	NPC314603
Remote Similarity	0.6942	NPC252338
Remote Similarity	0.6941	NPC125597
Remote Similarity	0.6936	NPC74619
Remote Similarity	0.6935	NPC477120
Remote Similarity	0.6923	NPC145885
Remote Similarity	0.6923	NPC14113
Remote Similarity	0.6923	NPC84827
Remote Similarity	0.6916	NPC478157
Remote Similarity	0.6906	NPC89987
Remote Similarity	0.6901	NPC471194
Remote Similarity	0.6901	NPC471193
Remote Similarity	0.6901	NPC153980
Remote Similarity	0.6901	NPC6865
Remote Similarity	0.6888	NPC11126
Remote Similarity	0.6888	NPC55772
Remote Similarity	0.6884	NPC177996
Remote Similarity	0.6884	NPC147983
Remote Similarity	0.6881	NPC473763
Remote Similarity	0.6881	NPC117244
Remote Similarity	0.6875	NPC78020
Remote Similarity	0.6854	NPC72956
Remote Similarity	0.6845	NPC212376
Remote Similarity	0.6845	NPC75540
Remote Similarity	0.6845	NPC80597
Remote Similarity	0.6845	NPC211572
Remote Similarity	0.6845	NPC70922
Remote Similarity	0.6842	NPC470203
Remote Similarity	0.6827	NPC475506
Remote Similarity	0.6823	NPC474561
Remote Similarity	0.6823	NPC49954
Remote Similarity	0.6822	NPC63109
Remote Similarity	0.6822	NPC75634
Remote Similarity	0.6821	NPC469938
Remote Similarity	0.6816	NPC17059
Remote Similarity	0.6812	NPC293917
Remote Similarity	0.6808	NPC113369
Remote Similarity	0.6802	NPC219336
Remote Similarity	0.6794	NPC155143
Remote Similarity	0.6791	NPC469763
Remote Similarity	0.6791	NPC469760
Remote Similarity	0.6791	NPC259644
Remote Similarity	0.6791	NPC25008
Remote Similarity	0.6791	NPC469786
Remote Similarity	0.6791	NPC73952
Remote Similarity	0.6791	NPC469765
Remote Similarity	0.6789	NPC470204
Remote Similarity	0.6788	NPC63751
Remote Similarity	0.6776	NPC242923
Remote Similarity	0.6768	NPC16659
Remote Similarity	0.6765	NPC47190
Remote Similarity	0.6763	NPC477044
Remote Similarity	0.6763	NPC477041
Remote Similarity	0.6763	NPC473640
Remote Similarity	0.6762	NPC317701
Remote Similarity	0.6761	NPC271862
Remote Similarity	0.6756	NPC935
Remote Similarity	0.6756	NPC267078
Remote Similarity	0.6751	NPC15573
Remote Similarity	0.6751	NPC183662
Remote Similarity	0.6751	NPC477119
Remote Similarity	0.6751	NPC217372
Remote Similarity	0.6743	NPC477714
Remote Similarity	0.6743	NPC475736
Remote Similarity	0.6737	NPC300238
Remote Similarity	0.6735	NPC317054
Remote Similarity	0.6734	NPC191415
Remote Similarity	0.6731	NPC100321
Remote Similarity	0.6731	NPC74413
Remote Similarity	0.6728	NPC471192
Remote Similarity	0.6726	NPC474357
Remote Similarity	0.6719	NPC311276
Remote Similarity	0.6717	NPC265710
Remote Similarity	0.6714	NPC127677
Remote Similarity	0.6714	NPC258062
Remote Similarity	0.6701	NPC201700
Remote Similarity	0.6696	NPC156003
Remote Similarity	0.6684	NPC469762
Remote Similarity	0.6683	NPC477167
Remote Similarity	0.6683	NPC474389
Remote Similarity	0.6683	NPC473342
Remote Similarity	0.6682	NPC223791
Remote Similarity	0.6682	NPC107077
Remote Similarity	0.6682	NPC98715
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC225821
Remote Similarity	0.6667	NPC110602
Remote Similarity	0.6667	NPC75726
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.6667	NPC473310
Remote Similarity	0.6667	NPC46225
Remote Similarity	0.6667	NPC31385
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.6667	NPC111275
Remote Similarity	0.6667	NPC282231
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6651	NPC477045
Remote Similarity	0.6649	NPC469975
Remote Similarity	0.6637	NPC470323
Remote Similarity	0.6637	NPC475859
Remote Similarity	0.6637	NPC474877
Remote Similarity	0.6637	NPC475969
Remote Similarity	0.6635	NPC260900
Remote Similarity	0.6635	NPC193761
Remote Similarity	0.6635	NPC262898
Remote Similarity	0.6634	NPC308931
Remote Similarity	0.6634	NPC99939
Remote Similarity	0.6632	NPC469785
Remote Similarity	0.6621	NPC477715
Remote Similarity	0.6618	NPC280638
Remote Similarity	0.6615	NPC279918
Remote Similarity	0.6607	NPC24370
Remote Similarity	0.6607	NPC319232
Remote Similarity	0.6603	NPC265576
Remote Similarity	0.66	NPC477042
Remote Similarity	0.66	NPC469896
Remote Similarity	0.6593	NPC470730
Remote Similarity	0.6593	NPC477175
Remote Similarity	0.6593	NPC477176
Remote Similarity	0.6593	NPC8590
Remote Similarity	0.6593	NPC470729
Remote Similarity	0.6592	NPC229893
Remote Similarity	0.659	NPC207020
Remote Similarity	0.6589	NPC323927
Remote Similarity	0.6588	NPC300183
Remote Similarity	0.6587	NPC179701
Remote Similarity	0.6584	NPC165495
Remote Similarity	0.6584	NPC477003
Remote Similarity	0.6583	NPC284775
Remote Similarity	0.6581	NPC477420
Remote Similarity	0.6581	NPC477418
Remote Similarity	0.6579	NPC63279
Remote Similarity	0.6578	NPC114209
Remote Similarity	0.6575	NPC204491
Remote Similarity	0.6575	NPC470731
Remote Similarity	0.6575	NPC286696
Remote Similarity	0.6575	NPC203614
Remote Similarity	0.6575	NPC470732
Remote Similarity	0.6573	NPC477043
Remote Similarity	0.657	NPC326422
Remote Similarity	0.6564	NPC477177
Remote Similarity	0.6561	NPC308906
Remote Similarity	0.656	NPC267965
Remote Similarity	0.6557	NPC476073
Remote Similarity	0.6555	NPC314882
Remote Similarity	0.6553	NPC476460
Remote Similarity	0.655	NPC297642
Remote Similarity	0.6546	NPC194640
Remote Similarity	0.6546	NPC21174
Remote Similarity	0.6546	NPC40779
Remote Similarity	0.6546	NPC271797
Remote Similarity	0.6545	NPC27041
Remote Similarity	0.6538	NPC202812
Remote Similarity	0.6535	NPC165743
Remote Similarity	0.6532	NPC474195
Remote Similarity	0.653	NPC313640

Drug Structure

NPD8641 OpenBabel08211713042D 66 69 0 0 1 0 0 0 0 0999 V2000 -5.8273 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 5.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 4.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5478 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 3.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 6.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 5.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 6.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5497 6.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 4.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 6.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 5.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 6.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 5.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 5.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 5.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 5.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9640 3.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 3.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4919 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7695 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 4.1861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7154 3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 1.2879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7863 3.3905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5934 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8539 4.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 4.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -1.5926 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1582 3.1707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.2638 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 4.4048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5554 0.3065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0797 2.8905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5184 3.3905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5370 4.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 8.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 2.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1338 1.9558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2318 0.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -3.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 5.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 2.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 1.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 8.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 9.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 1.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5979 -0.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 2 0 0 0 0 2 34 1 0 0 0 0 3 35 2 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 53 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 39 2 0 0 0 0 18 39 1 0 0 0 0 19 40 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 44 1 0 0 0 0 23 52 1 0 0 0 0 24 55 1 0 0 0 0 25 33 1 0 0 0 0 25 41 1 0 0 0 0 26 39 1 0 0 0 0 26 42 1 0 0 0 0 27 40 1 0 0 0 0 27 47 1 0 0 0 0 28 42 1 0 0 0 0 28 48 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 49 1 0 0 0 0 31 43 2 0 0 0 0 31 54 1 0 0 0 0 32 54 2 0 0 0 0 32 56 1 0 0 0 0 33 45 1 0 0 0 0 34 35 1 0 0 0 0 34 44 1 0 0 0 0 35 46 1 0 0 0 0 36 45 1 0 0 0 0 36 50 1 0 0 0 0 37 46 1 0 0 0 0 37 51 1 0 0 0 0 38 41 1 0 0 0 0 38 57 2 0 0 0 0 42 50 1 0 0 0 0 43 56 1 0 0 0 0 44 48 1 0 0 0 0 47 51 1 0 0 0 0 47 53 1 0 0 0 0 48 58 2 0 0 0 0 49 55 2 3 0 0 0 49 59 1 0 0 0 0 50 60 2 0 0 0 0 51 61 2 0 0 0 0 52 62 1 0 0 0 0 52 63 1 0 0 0 0 53 64 1 0 0 0 0 56 65 1 0 0 0 0 59 66 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	833.55
ALogP	-1.2453
MLogP	5.97
XLogP	8.923
HDA	10
HBD	4
Rotatable Bonds	22
TPSA	167.6
RO5 Violation	2