NPASS drugs

Drug Information

Drug ID:	NPD3697
Drug Name:	ISF-402
Molecular Formula:	C19H30N6O8
Canonical SMILES:	OC(=O)C[C@@H](C(=O)O)N=C([C@H]([C@H](O)C)N=C([C@H](Cc1cnc[nH]1)N=C([C@H](C(C)C)N)O)O)O
Standard InCHI:	InChI=1S/C19H30N6O8/c1-8(2)14(20)17(30)23-11(4-10-6-21-7-22-10)16(29)25-15(9(3)26)18(31)24-12(19(32)33)5-13(27)28/h6-9,11-12,14-15,26H,4-5,20H2,1-3H3,(H,21,22)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)/t9-,11+,12+,14+,15+/m1/s1
Standard InCHIKey:	MBTVYJMYUXRELB-GIEZYDSUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3697

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	134
0.1-0.2	6479
0.2-0.3	19236
0.3-0.4	2901
0.4-0.5	1771
0.5-0.6	316
0.6-0.7	35
0.7-0.8	9
0.8-0.85	7
0.85-0.9	2
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
High Similarity	0.8562	NPC185903
High Similarity	0.8562	NPC286696
Intermediate Similarity	0.8356	NPC18223
Intermediate Similarity	0.8356	NPC237812
Intermediate Similarity	0.8278	NPC327477
Intermediate Similarity	0.8243	NPC210947
Intermediate Similarity	0.8112	NPC180462
Intermediate Similarity	0.8092	NPC174020
Intermediate Similarity	0.8014	NPC235501
Intermediate Similarity	0.7973	NPC126634
Intermediate Similarity	0.7891	NPC25465
Intermediate Similarity	0.7886	NPC313504
Intermediate Similarity	0.7763	NPC470139
Intermediate Similarity	0.775	NPC60537
Intermediate Similarity	0.7682	NPC470140
Intermediate Similarity	0.7483	NPC15566
Intermediate Similarity	0.7417	NPC470138
Intermediate Similarity	0.7273	NPC327613
Remote Similarity	0.6919	NPC238945
Remote Similarity	0.6886	NPC473646
Remote Similarity	0.6828	NPC201900
Remote Similarity	0.6667	NPC155498
Remote Similarity	0.6646	NPC470141
Remote Similarity	0.6643	NPC111132
Remote Similarity	0.6545	NPC74306
Remote Similarity	0.6545	NPC315642
Remote Similarity	0.6415	NPC328924
Remote Similarity	0.6387	NPC470142
Remote Similarity	0.6359	NPC477119
Remote Similarity	0.6347	NPC8590
Remote Similarity	0.633	NPC477118
Remote Similarity	0.6296	NPC477120
Remote Similarity	0.6276	NPC187191
Remote Similarity	0.6276	NPC326248
Remote Similarity	0.625	NPC313897
Remote Similarity	0.6226	NPC323244
Remote Similarity	0.6212	NPC54537
Remote Similarity	0.6207	NPC321052
Remote Similarity	0.6182	NPC320818
Remote Similarity	0.6173	NPC243319
Remote Similarity	0.6161	NPC64216
Remote Similarity	0.6154	NPC9639
Remote Similarity	0.6114	NPC282531
Remote Similarity	0.6094	NPC313514
Remote Similarity	0.6093	NPC69843
Remote Similarity	0.6092	NPC326694
Remote Similarity	0.6084	NPC61198
Remote Similarity	0.6067	NPC239737
Remote Similarity	0.6024	NPC262926
Remote Similarity	0.6023	NPC207633
Remote Similarity	0.6014	NPC273327
Remote Similarity	0.6011	NPC325906
Remote Similarity	0.6	NPC124276
Remote Similarity	0.5989	NPC472790
Remote Similarity	0.5956	NPC324484
Remote Similarity	0.5954	NPC232408
Remote Similarity	0.5954	NPC64705
Remote Similarity	0.5946	NPC290959
Remote Similarity	0.5942	NPC477419
Remote Similarity	0.5942	NPC477417
Remote Similarity	0.5942	NPC320968
Remote Similarity	0.5935	NPC313547
Remote Similarity	0.593	NPC211820
Remote Similarity	0.593	NPC251233
Remote Similarity	0.5917	NPC30326
Remote Similarity	0.5896	NPC177169
Remote Similarity	0.5896	NPC317746
Remote Similarity	0.5885	NPC54744
Remote Similarity	0.5879	NPC246193
Remote Similarity	0.5868	NPC319221
Remote Similarity	0.5865	NPC54981
Remote Similarity	0.5859	NPC314774
Remote Similarity	0.5859	NPC315126
Remote Similarity	0.5838	NPC318590
Remote Similarity	0.5814	NPC186619
Remote Similarity	0.5808	NPC324009
Remote Similarity	0.5805	NPC274384
Remote Similarity	0.5805	NPC89147
Remote Similarity	0.5785	NPC477634
Remote Similarity	0.5771	NPC189068
Remote Similarity	0.5771	NPC197068
Remote Similarity	0.5753	NPC41333
Remote Similarity	0.5739	NPC219313
Remote Similarity	0.5739	NPC309832
Remote Similarity	0.5735	NPC282247
Remote Similarity	0.5728	NPC473376
Remote Similarity	0.5726	NPC477633
Remote Similarity	0.5721	NPC71238
Remote Similarity	0.5721	NPC324815
Remote Similarity	0.5714	NPC293917
Remote Similarity	0.5714	NPC156461
Remote Similarity	0.5714	NPC107374
Remote Similarity	0.5714	NPC89562
Remote Similarity	0.5714	NPC21448
Remote Similarity	0.5707	NPC476874
Remote Similarity	0.5685	NPC527
Remote Similarity	0.5685	NPC144474
Remote Similarity	0.5685	NPC133782
Remote Similarity	0.5683	NPC295452
Remote Similarity	0.5683	NPC171393
Remote Similarity	0.5682	NPC164665
Remote Similarity	0.5676	NPC89987
Remote Similarity	0.5663	NPC101676
Remote Similarity	0.5652	NPC327579
Remote Similarity	0.565	NPC269827
Remote Similarity	0.5642	NPC150853
Remote Similarity	0.5638	NPC168702
Remote Similarity	0.5638	NPC125659
Remote Similarity	0.5631	NPC155143
Remote Similarity	0.5628	NPC93365
Remote Similarity	0.5622	NPC473317
Remote Similarity	0.5621	NPC57279
Remote Similarity	0.5604	NPC174802
Remote Similarity	0.5602	NPC144223
Remote Similarity	0.5602	NPC313730
Remote Similarity	0.56	NPC229974

Drug Structure

NPD3697 OpenBabel08211703112D 42 42 0 0 1 0 0 0 0 0999 V2000 -5.1391 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -5.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2731 -6.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0052 -6.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5411 -4.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -7.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 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 -2.5411 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -6.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -6.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -6.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -7.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -8.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -8.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -6.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -8.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -3.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -5.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -9.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 7 22 1 0 0 0 0 9 3 1 1 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 22 1 0 0 0 0 11 4 1 1 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 5 1 6 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 27 2 0 0 0 0 13 28 1 0 0 0 0 14 8 1 1 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 1 0 0 0 15 25 1 0 0 0 0 16 25 2 3 0 0 0 16 29 1 0 0 0 0 17 23 2 3 0 0 0 17 30 1 0 0 0 0 18 24 2 3 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 26 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 33 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003500
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.21
ALogP	-2.1192
MLogP	2.01
XLogP	-4.4
HDA	14
HBD	8
Rotatable Bonds	23
TPSA	247.3
RO5 Violation	3