NPASS drugs

Drug Information

Drug ID:	NPD5684
Drug Name:
Molecular Formula:	C23H30N6O6
Canonical SMILES:	CCN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CCC1CCC(CC1)C(=O)OC)nc2N)O
Standard InCHI:	InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1
Standard InCHIKey:	FLEVIENZILQUKB-DMJMAAGCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5684

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	210
0.1-0.2	2359
0.2-0.3	19462
0.3-0.4	6624
0.4-0.5	1908
0.5-0.6	212
0.6-0.7	52
0.7-0.8	52
0.8-0.85	11
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	0.843	NPC290959
Intermediate Similarity	0.8222	NPC24589
Intermediate Similarity	0.8187	NPC78941
Intermediate Similarity	0.8187	NPC282458
Intermediate Similarity	0.8061	NPC189068
Intermediate Similarity	0.8034	NPC313897
Intermediate Similarity	0.8012	NPC219313
Intermediate Similarity	0.8012	NPC309832
Intermediate Similarity	0.8	NPC21448
Intermediate Similarity	0.8	NPC156461
Intermediate Similarity	0.8	NPC107374
Intermediate Similarity	0.7952	NPC164665
Intermediate Similarity	0.7904	NPC269827
Intermediate Similarity	0.7879	NPC229974
Intermediate Similarity	0.7803	NPC239737
Intermediate Similarity	0.7772	NPC276373
Intermediate Similarity	0.7758	NPC317821
Intermediate Similarity	0.7758	NPC209525
Intermediate Similarity	0.7758	NPC161659
Intermediate Similarity	0.7733	NPC302778
Intermediate Similarity	0.7733	NPC212551
Intermediate Similarity	0.7732	NPC5802
Intermediate Similarity	0.7719	NPC185991
Intermediate Similarity	0.7719	NPC85689
Intermediate Similarity	0.7719	NPC211025
Intermediate Similarity	0.7697	NPC129756
Intermediate Similarity	0.7697	NPC325906
Intermediate Similarity	0.7692	NPC157821
Intermediate Similarity	0.7688	NPC174802
Intermediate Similarity	0.7674	NPC321814
Intermediate Similarity	0.7674	NPC472816
Intermediate Similarity	0.7665	NPC314152
Intermediate Similarity	0.7644	NPC224076
Intermediate Similarity	0.764	NPC324484
Intermediate Similarity	0.763	NPC164952
Intermediate Similarity	0.763	NPC130586
Intermediate Similarity	0.76	NPC93365
Intermediate Similarity	0.76	NPC226245
Intermediate Similarity	0.7596	NPC189261
Intermediate Similarity	0.7572	NPC207633
Intermediate Similarity	0.7544	NPC121222
Intermediate Similarity	0.7514	NPC161224
Intermediate Similarity	0.75	NPC316618
Intermediate Similarity	0.7486	NPC323091
Intermediate Similarity	0.7425	NPC33996
Intermediate Similarity	0.7401	NPC311197
Intermediate Similarity	0.7401	NPC313754
Intermediate Similarity	0.7401	NPC54320
Intermediate Similarity	0.7399	NPC136349
Intermediate Similarity	0.7356	NPC150853
Intermediate Similarity	0.7345	NPC52238
Intermediate Similarity	0.7273	NPC328479
Intermediate Similarity	0.7263	NPC195140
Intermediate Similarity	0.7258	NPC326529
Intermediate Similarity	0.7219	NPC319100
Intermediate Similarity	0.7219	NPC324198
Intermediate Similarity	0.7202	NPC320818
Intermediate Similarity	0.715	NPC313514
Intermediate Similarity	0.7135	NPC326082
Intermediate Similarity	0.712	NPC261595
Intermediate Similarity	0.7081	NPC324033
Intermediate Similarity	0.7081	NPC321458
Intermediate Similarity	0.7037	NPC164845
Remote Similarity	0.6983	NPC321052
Remote Similarity	0.6802	NPC61198
Remote Similarity	0.6744	NPC262926
Remote Similarity	0.6721	NPC472834
Remote Similarity	0.6685	NPC89147
Remote Similarity	0.6685	NPC274384
Remote Similarity	0.6667	NPC472832
Remote Similarity	0.6667	NPC18308
Remote Similarity	0.6629	NPC30326
Remote Similarity	0.6622	NPC160666
Remote Similarity	0.662	NPC250178
Remote Similarity	0.6595	NPC472833
Remote Similarity	0.6593	NPC326694
Remote Similarity	0.659	NPC319221
Remote Similarity	0.6573	NPC315642
Remote Similarity	0.6573	NPC74306
Remote Similarity	0.6556	NPC64705
Remote Similarity	0.6556	NPC232408
Remote Similarity	0.6536	NPC211820
Remote Similarity	0.6536	NPC251233
Remote Similarity	0.6532	NPC324009
Remote Similarity	0.6517	NPC186619
Remote Similarity	0.65	NPC317746
Remote Similarity	0.65	NPC177169
Remote Similarity	0.6497	NPC473585
Remote Similarity	0.646	NPC158055
Remote Similarity	0.6458	NPC125659
Remote Similarity	0.6458	NPC168702
Remote Similarity	0.645	NPC265111
Remote Similarity	0.6444	NPC318590
Remote Similarity	0.6421	NPC14590
Remote Similarity	0.6406	NPC33382
Remote Similarity	0.6354	NPC217656
Remote Similarity	0.6319	NPC89139
Remote Similarity	0.6308	NPC222174
Remote Similarity	0.6256	NPC21461
Remote Similarity	0.6229	NPC246193
Remote Similarity	0.6222	NPC296437
Remote Similarity	0.6216	NPC244700
Remote Similarity	0.6175	NPC476522
Remote Similarity	0.6175	NPC476013
Remote Similarity	0.6175	NPC474986
Remote Similarity	0.6141	NPC476521
Remote Similarity	0.6123	NPC107160
Remote Similarity	0.6121	NPC103388
Remote Similarity	0.612	NPC476528
Remote Similarity	0.612	NPC476433
Remote Similarity	0.6114	NPC321393
Remote Similarity	0.6099	NPC470266
Remote Similarity	0.6087	NPC476520
Remote Similarity	0.6075	NPC476408
Remote Similarity	0.6028	NPC54537
Remote Similarity	0.5952	NPC313504
Remote Similarity	0.593	NPC327579
Remote Similarity	0.5889	NPC57279
Remote Similarity	0.5869	NPC300139
Remote Similarity	0.5869	NPC233431
Remote Similarity	0.5833	NPC473646
Remote Similarity	0.583	NPC150447
Remote Similarity	0.5812	NPC89987
Remote Similarity	0.5796	NPC238945
Remote Similarity	0.5778	NPC104011
Remote Similarity	0.5763	NPC248007
Remote Similarity	0.5762	NPC527
Remote Similarity	0.5762	NPC133782
Remote Similarity	0.5762	NPC144474
Remote Similarity	0.5742	NPC101676
Remote Similarity	0.5723	NPC476564
Remote Similarity	0.5664	NPC54744
Remote Similarity	0.5647	NPC64216
Remote Similarity	0.5636	NPC174114
Remote Similarity	0.5636	NPC87981
Remote Similarity	0.5615	NPC210947

Drug Structure

NPD5684 OpenBabel08211708292D 40 43 0 0 1 0 0 0 0 0999 V2000 2.5952 3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3325 -4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6005 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -1.0691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.6005 -2.0691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4043 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5383 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4665 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -4.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -3.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -3.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3325 -2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4665 -3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -5.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -5.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 34 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 3 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 26 2 0 0 0 0 11 29 1 0 0 0 0 13 23 1 0 0 0 0 14 27 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 1 0 0 0 17 22 1 0 0 0 0 17 31 1 1 0 0 0 18 21 1 6 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 2 3 0 0 0 21 32 1 0 0 0 0 22 29 1 6 0 0 0 22 35 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001912
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9805430
ChEBI
CAS Number

Drug Properties

Molecular Weight	486.22
ALogP	-0.3958
MLogP	2.67
XLogP	1.449
HDA	12
HBD	4
Rotatable Bonds	12
TPSA	178.2
RO5 Violation	1