NPASS drugs

Drug Information

Drug ID:	NPD870
Drug Name:
Molecular Formula:	C12H20N6O
Canonical SMILES:	OCCCCCNCCn1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)
Standard InCHIKey:	CVPTTZZCRDVGSU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD870

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	384
0.1-0.2	24161
0.2-0.3	3503
0.3-0.4	2045
0.4-0.5	573
0.5-0.6	78
0.6-0.7	76
0.7-0.8	51
0.8-0.85	17
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	0.8561	NPC209525
High Similarity	0.8561	NPC161659
Intermediate Similarity	0.8433	NPC314152
Intermediate Similarity	0.8433	NPC229974
Intermediate Similarity	0.8309	NPC156461
Intermediate Similarity	0.8309	NPC107374
Intermediate Similarity	0.8309	NPC21448
Intermediate Similarity	0.8284	NPC317821
Intermediate Similarity	0.8248	NPC164665
Intermediate Similarity	0.8248	NPC189068
Intermediate Similarity	0.8188	NPC269827
Intermediate Similarity	0.8188	NPC219313
Intermediate Similarity	0.8188	NPC309832
Intermediate Similarity	0.8182	NPC239737
Intermediate Similarity	0.8168	NPC57279
Intermediate Similarity	0.8129	NPC121222
Intermediate Similarity	0.8085	NPC161224
Intermediate Similarity	0.8028	NPC328479
Intermediate Similarity	0.8	NPC33996
Intermediate Similarity	0.7958	NPC185991
Intermediate Similarity	0.7958	NPC85689
Intermediate Similarity	0.7958	NPC211025
Intermediate Similarity	0.7941	NPC129756
Intermediate Similarity	0.7917	NPC174802
Intermediate Similarity	0.7902	NPC321814
Intermediate Similarity	0.7902	NPC472816
Intermediate Similarity	0.7879	NPC104011
Intermediate Similarity	0.7879	NPC246193
Intermediate Similarity	0.7877	NPC195140
Intermediate Similarity	0.7847	NPC302778
Intermediate Similarity	0.7847	NPC164952
Intermediate Similarity	0.7847	NPC130586
Intermediate Similarity	0.7847	NPC212551
Intermediate Similarity	0.7817	NPC136349
Intermediate Similarity	0.7808	NPC226245
Intermediate Similarity	0.7797	NPC174114
Intermediate Similarity	0.7797	NPC87981
Intermediate Similarity	0.775	NPC476564
Intermediate Similarity	0.774	NPC224076
Intermediate Similarity	0.7724	NPC312187
Intermediate Similarity	0.7724	NPC4837
Intermediate Similarity	0.7687	NPC316618
Intermediate Similarity	0.7687	NPC93365
Intermediate Similarity	0.7655	NPC207633
Intermediate Similarity	0.7603	NPC18335
Intermediate Similarity	0.755	NPC323091
Intermediate Similarity	0.7517	NPC150853
Intermediate Similarity	0.75	NPC52238
Intermediate Similarity	0.75	NPC324484
Intermediate Similarity	0.7468	NPC290959
Intermediate Similarity	0.7451	NPC325906
Intermediate Similarity	0.745	NPC311197
Intermediate Similarity	0.745	NPC54320
Intermediate Similarity	0.745	NPC313754
Intermediate Similarity	0.7355	NPC326082
Intermediate Similarity	0.7278	NPC313897
Intermediate Similarity	0.7231	NPC68938
Intermediate Similarity	0.7214	NPC320818
Intermediate Similarity	0.717	NPC326529
Intermediate Similarity	0.7153	NPC14330
Intermediate Similarity	0.7125	NPC189261
Intermediate Similarity	0.7125	NPC324198
Intermediate Similarity	0.7125	NPC319100
Intermediate Similarity	0.7115	NPC261595
Intermediate Similarity	0.7111	NPC248007
Intermediate Similarity	0.7103	NPC217656
Intermediate Similarity	0.7101	NPC287876
Intermediate Similarity	0.7086	NPC472834
Intermediate Similarity	0.707	NPC321458
Intermediate Similarity	0.707	NPC324033
Remote Similarity	0.697	NPC189314
Remote Similarity	0.6913	NPC244700
Remote Similarity	0.6901	NPC262926
Remote Similarity	0.6889	NPC139776
Remote Similarity	0.6853	NPC61198
Remote Similarity	0.6845	NPC313514
Remote Similarity	0.6828	NPC296437
Remote Similarity	0.6824	NPC89139
Remote Similarity	0.6781	NPC470266
Remote Similarity	0.6772	NPC476099
Remote Similarity	0.6746	NPC476561
Remote Similarity	0.6742	NPC313547
Remote Similarity	0.6732	NPC321052
Remote Similarity	0.6689	NPC315642
Remote Similarity	0.6689	NPC476528
Remote Similarity	0.6689	NPC476433
Remote Similarity	0.6689	NPC74306
Remote Similarity	0.6667	NPC109322
Remote Similarity	0.6644	NPC476013
Remote Similarity	0.6644	NPC476522
Remote Similarity	0.6644	NPC476520
Remote Similarity	0.6644	NPC474986
Remote Similarity	0.6643	NPC324009
Remote Similarity	0.6623	NPC476408
Remote Similarity	0.6622	NPC186619
Remote Similarity	0.66	NPC476521
Remote Similarity	0.66	NPC89147
Remote Similarity	0.66	NPC317746
Remote Similarity	0.66	NPC274384
Remote Similarity	0.6597	NPC319221
Remote Similarity	0.6568	NPC24589
Remote Similarity	0.6556	NPC64705
Remote Similarity	0.6556	NPC232408
Remote Similarity	0.655	NPC78941
Remote Similarity	0.655	NPC282458
Remote Similarity	0.6533	NPC211820
Remote Similarity	0.6533	NPC318590
Remote Similarity	0.6533	NPC251233
Remote Similarity	0.6531	NPC30326
Remote Similarity	0.6525	NPC180462
Remote Similarity	0.6497	NPC472833
Remote Similarity	0.6496	NPC327579
Remote Similarity	0.649	NPC177169
Remote Similarity	0.6475	NPC5707
Remote Similarity	0.6385	NPC476562
Remote Similarity	0.6375	NPC472832
Remote Similarity	0.6375	NPC18308
Remote Similarity	0.6328	NPC293163
Remote Similarity	0.6308	NPC59314
Remote Similarity	0.6282	NPC326694
Remote Similarity	0.6268	NPC180493
Remote Similarity	0.625	NPC327613
Remote Similarity	0.6243	NPC265111
Remote Similarity	0.6213	NPC164845
Remote Similarity	0.6204	NPC148385
Remote Similarity	0.6199	NPC473585
Remote Similarity	0.6196	NPC14590
Remote Similarity	0.6182	NPC33382
Remote Similarity	0.6176	NPC256849
Remote Similarity	0.6159	NPC210947
Remote Similarity	0.6148	NPC47936
Remote Similarity	0.6145	NPC125659
Remote Similarity	0.6145	NPC168702
Remote Similarity	0.6143	NPC252603
Remote Similarity	0.6129	NPC197068
Remote Similarity	0.612	NPC276373
Remote Similarity	0.6115	NPC278549
Remote Similarity	0.609	NPC119133
Remote Similarity	0.6087	NPC5802
Remote Similarity	0.6071	NPC222174
Remote Similarity	0.6058	NPC303899
Remote Similarity	0.6058	NPC41958
Remote Similarity	0.6054	NPC157821
Remote Similarity	0.6026	NPC327477
Remote Similarity	0.6013	NPC286696
Remote Similarity	0.6	NPC126634
Remote Similarity	0.5971	NPC63433
Remote Similarity	0.5949	NPC250178
Remote Similarity	0.5939	NPC321393
Remote Similarity	0.5938	NPC51000
Remote Similarity	0.5926	NPC469975
Remote Similarity	0.5909	NPC185903
Remote Similarity	0.5909	NPC187191
Remote Similarity	0.5909	NPC326248
Remote Similarity	0.5906	NPC235501
Remote Similarity	0.5882	NPC75131
Remote Similarity	0.5865	NPC273327
Remote Similarity	0.5854	NPC120070
Remote Similarity	0.5845	NPC158847
Remote Similarity	0.5821	NPC10466
Remote Similarity	0.5817	NPC18223
Remote Similarity	0.5817	NPC237812
Remote Similarity	0.5789	NPC321929
Remote Similarity	0.5759	NPC174020
Remote Similarity	0.5742	NPC470139
Remote Similarity	0.5735	NPC155498
Remote Similarity	0.5732	NPC60537
Remote Similarity	0.5714	NPC103388
Remote Similarity	0.5714	NPC470141
Remote Similarity	0.5705	NPC226184
Remote Similarity	0.5705	NPC167285
Remote Similarity	0.5705	NPC76544
Remote Similarity	0.5704	NPC111132
Remote Similarity	0.5695	NPC25465
Remote Similarity	0.5695	NPC470138
Remote Similarity	0.569	NPC317054
Remote Similarity	0.5674	NPC199790
Remote Similarity	0.5659	NPC160666
Remote Similarity	0.5649	NPC470140
Remote Similarity	0.5649	NPC9639
Remote Similarity	0.5633	NPC8590

Drug Structure

NPD870 OpenBabel08201723412D 23 24 0 0 0 0 0 0 0 0999 V2000 1.0803 5.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 6.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 3.3884 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 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 6.7768 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 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 1.8171 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.6453 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 7.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 8.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001564
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2815031
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.17
ALogP	-2.435
MLogP	2.01
XLogP	-0.446
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	101.88
RO5 Violation	0