NPASS drugs

Drug Information

Drug ID:	NPD3708
Drug Name:	PBI-1393
Molecular Formula:	C19H31N9O4
Canonical SMILES:	NC(=N)NCCC[C@H](C(=O)O)N=C(OCCCCCn1cnc2c1ncnc2N(C)C)O
Standard InCHI:	InChI=1S/C19H31N9O4/c1-27(2)15-14-16(24-11-23-15)28(12-25-14)9-4-3-5-10-32-19(31)26-13(17(29)30)7-6-8-22-18(20)21/h11-13H,3-10H2,1-2H3,(H,26,31)(H,29,30)(H4,20,21,22)/t13-/m1/s1
Standard InCHIKey:	WDXGFWJKUKJXAT-CYBMUJFWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3708

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	326
0.1-0.2	20953
0.2-0.3	5809
0.3-0.4	2730
0.4-0.5	839
0.5-0.6	90
0.6-0.7	97
0.7-0.8	45
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	0.8063	NPC290959
Intermediate Similarity	0.7937	NPC325906
Intermediate Similarity	0.7875	NPC324484
Intermediate Similarity	0.7778	NPC246193
Intermediate Similarity	0.7647	NPC189068
Intermediate Similarity	0.761	NPC239737
Intermediate Similarity	0.7597	NPC309832
Intermediate Similarity	0.7597	NPC219313
Intermediate Similarity	0.7582	NPC156461
Intermediate Similarity	0.7582	NPC107374
Intermediate Similarity	0.7582	NPC21448
Intermediate Similarity	0.7566	NPC229974
Intermediate Similarity	0.755	NPC209525
Intermediate Similarity	0.755	NPC161659
Intermediate Similarity	0.755	NPC317821
Intermediate Similarity	0.7532	NPC164665
Intermediate Similarity	0.7484	NPC269827
Intermediate Similarity	0.7453	NPC195140
Intermediate Similarity	0.7451	NPC314152
Intermediate Similarity	0.7341	NPC24589
Intermediate Similarity	0.7325	NPC121222
Intermediate Similarity	0.7296	NPC211025
Intermediate Similarity	0.7296	NPC185991
Intermediate Similarity	0.7296	NPC85689
Intermediate Similarity	0.7296	NPC161224
Intermediate Similarity	0.7273	NPC323091
Intermediate Similarity	0.7267	NPC174802
Intermediate Similarity	0.725	NPC321814
Intermediate Similarity	0.725	NPC328479
Intermediate Similarity	0.725	NPC472816
Intermediate Similarity	0.7216	NPC282458
Intermediate Similarity	0.7216	NPC78941
Intermediate Similarity	0.7205	NPC130586
Intermediate Similarity	0.7205	NPC302778
Intermediate Similarity	0.7205	NPC164952
Intermediate Similarity	0.7205	NPC212551
Intermediate Similarity	0.72	NPC57279
Intermediate Similarity	0.7181	NPC104011
Intermediate Similarity	0.7178	NPC226245
Intermediate Similarity	0.717	NPC136349
Intermediate Similarity	0.7143	NPC129756
Intermediate Similarity	0.7135	NPC313897
Intermediate Similarity	0.7117	NPC224076
Intermediate Similarity	0.7078	NPC33996
Intermediate Similarity	0.7073	NPC316618
Intermediate Similarity	0.7037	NPC207633
Remote Similarity	0.697	NPC93365
Remote Similarity	0.6914	NPC150853
Remote Similarity	0.6909	NPC52238
Remote Similarity	0.6901	NPC326082
Remote Similarity	0.6884	NPC476564
Remote Similarity	0.6867	NPC311197
Remote Similarity	0.6867	NPC313754
Remote Similarity	0.6867	NPC54320
Remote Similarity	0.6839	NPC326529
Remote Similarity	0.6839	NPC320818
Remote Similarity	0.6829	NPC321052
Remote Similarity	0.6815	NPC470139
Remote Similarity	0.6815	NPC210947
Remote Similarity	0.68	NPC189261
Remote Similarity	0.68	NPC324198
Remote Similarity	0.68	NPC319100
Remote Similarity	0.6788	NPC87981
Remote Similarity	0.6788	NPC174114
Remote Similarity	0.6761	NPC312187
Remote Similarity	0.6761	NPC4837
Remote Similarity	0.6755	NPC276373
Remote Similarity	0.674	NPC313514
Remote Similarity	0.672	NPC5802
Remote Similarity	0.6684	NPC157821
Remote Similarity	0.6667	NPC286696
Remote Similarity	0.6667	NPC327477
Remote Similarity	0.6667	NPC126634
Remote Similarity	0.6643	NPC18335
Remote Similarity	0.6624	NPC470140
Remote Similarity	0.6623	NPC180493
Remote Similarity	0.659	NPC261595
Remote Similarity	0.6562	NPC185903
Remote Similarity	0.6552	NPC321458
Remote Similarity	0.6552	NPC324033
Remote Similarity	0.6516	NPC287876
Remote Similarity	0.6513	NPC248007
Remote Similarity	0.6478	NPC237812
Remote Similarity	0.6478	NPC18223
Remote Similarity	0.6478	NPC470141
Remote Similarity	0.6456	NPC262926
Remote Similarity	0.6452	NPC14330
Remote Similarity	0.645	NPC472834
Remote Similarity	0.6447	NPC109322
Remote Similarity	0.6442	NPC217656
Remote Similarity	0.6415	NPC61198
Remote Similarity	0.6412	NPC472833
Remote Similarity	0.6376	NPC68938
Remote Similarity	0.6333	NPC164845
Remote Similarity	0.6316	NPC139776
Remote Similarity	0.6301	NPC18308
Remote Similarity	0.6301	NPC472832
Remote Similarity	0.6287	NPC244700
Remote Similarity	0.6268	NPC476561
Remote Similarity	0.6266	NPC470138
Remote Similarity	0.6266	NPC235501
Remote Similarity	0.6266	NPC25465
Remote Similarity	0.6257	NPC60537
Remote Similarity	0.6226	NPC324009
Remote Similarity	0.622	NPC186619
Remote Similarity	0.6213	NPC326694
Remote Similarity	0.6205	NPC89147
Remote Similarity	0.6205	NPC89139
Remote Similarity	0.6205	NPC317746
Remote Similarity	0.6205	NPC274384
Remote Similarity	0.6196	NPC296437
Remote Similarity	0.6188	NPC319221
Remote Similarity	0.6183	NPC265111
Remote Similarity	0.6182	NPC315642
Remote Similarity	0.6182	NPC74306
Remote Similarity	0.6181	NPC476099
Remote Similarity	0.6168	NPC64705
Remote Similarity	0.6168	NPC232408
Remote Similarity	0.6159	NPC470266
Remote Similarity	0.6159	NPC189314
Remote Similarity	0.6145	NPC318590
Remote Similarity	0.6145	NPC211820
Remote Similarity	0.6145	NPC251233
Remote Similarity	0.6141	NPC473585
Remote Similarity	0.6108	NPC177169
Remote Similarity	0.6104	NPC470142
Remote Similarity	0.6084	NPC476433
Remote Similarity	0.6084	NPC476528
Remote Similarity	0.6078	NPC252603
Remote Similarity	0.6078	NPC327579
Remote Similarity	0.6067	NPC313547
Remote Similarity	0.6053	NPC278549
Remote Similarity	0.6048	NPC474986
Remote Similarity	0.6048	NPC476520
Remote Similarity	0.6048	NPC476522
Remote Similarity	0.6048	NPC476013
Remote Similarity	0.6045	NPC14590
Remote Similarity	0.6037	NPC30326
Remote Similarity	0.6036	NPC476408
Remote Similarity	0.6026	NPC148385
Remote Similarity	0.6012	NPC174020
Remote Similarity	0.6012	NPC476521
Remote Similarity	0.6	NPC256849
Remote Similarity	0.5973	NPC47936
Remote Similarity	0.5962	NPC5707
Remote Similarity	0.5959	NPC476562
Remote Similarity	0.5912	NPC180462
Remote Similarity	0.5894	NPC303899
Remote Similarity	0.5825	NPC313504
Remote Similarity	0.5806	NPC158847
Remote Similarity	0.5789	NPC41958
Remote Similarity	0.5774	NPC167285
Remote Similarity	0.5774	NPC76544
Remote Similarity	0.5774	NPC226184
Remote Similarity	0.5769	NPC33382
Remote Similarity	0.5738	NPC168702
Remote Similarity	0.5738	NPC125659
Remote Similarity	0.5733	NPC75131
Remote Similarity	0.5721	NPC50511
Remote Similarity	0.5705	NPC119133
Remote Similarity	0.5687	NPC250178
Remote Similarity	0.5687	NPC15566
Remote Similarity	0.5685	NPC293163
Remote Similarity	0.5682	NPC473646
Remote Similarity	0.5676	NPC59314
Remote Similarity	0.5676	NPC222174
Remote Similarity	0.5649	NPC199790
Remote Similarity	0.5607	NPC197068

Drug Structure

NPD3708 OpenBabel08211703112D 38 39 0 0 1 0 0 0 0 0999 V2000 -2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8763 0.9820 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 -2.9855 2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.3978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5236 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2145 2.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5017 1.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8544 0.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 1.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 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 -5.5599 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 0.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8837 3.2114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1708 2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8107 0.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1634 -0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 -0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 22 1 0 0 0 0 9 28 1 0 0 0 0 10 32 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 12 28 1 0 0 0 0 13 7 1 1 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 26 2 3 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003366
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.25
ALogP	-1.5714
MLogP	2.12
XLogP	-1.229
HDA	13
HBD	5
Rotatable Bonds	20
TPSA	187.86
RO5 Violation	2