NPASS drugs

Drug Information

Drug ID:	NPD6417
Drug Name:
Molecular Formula:	C25H40N7O19P3S2
Canonical SMILES:	OC(=O)CSCC(=O)SCCN=C(CCN=C([C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O)O
Standard InCHI:	InChI=1S/C25H40N7O19P3S2/c1-25(2,20(38)23(39)28-4-3-14(33)27-5-6-56-16(36)9-55-8-15(34)35)10-48-54(45,46)51-53(43,44)47-7-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
Standard InCHIKey:	GKSSRSUPHZUOQO-ITIYDSSPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6417

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	317
0.1-0.2	15469
0.2-0.3	11383
0.3-0.4	2951
0.4-0.5	607
0.5-0.6	69
0.6-0.7	23
0.7-0.8	44
0.8-0.85	24
0.85-0.9	2
0.9-0.95	1
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	0.9398	NPC189261
High Similarity	0.8554	NPC226245
High Similarity	0.8545	NPC174802
Intermediate Similarity	0.8485	NPC130586
Intermediate Similarity	0.8485	NPC164952
Intermediate Similarity	0.8364	NPC85689
Intermediate Similarity	0.8364	NPC185991
Intermediate Similarity	0.8364	NPC161224
Intermediate Similarity	0.8364	NPC211025
Intermediate Similarity	0.8333	NPC316618
Intermediate Similarity	0.8314	NPC325906
Intermediate Similarity	0.8313	NPC321814
Intermediate Similarity	0.8304	NPC323091
Intermediate Similarity	0.8263	NPC302778
Intermediate Similarity	0.8263	NPC212551
Intermediate Similarity	0.8256	NPC324484
Intermediate Similarity	0.8182	NPC121222
Intermediate Similarity	0.8166	NPC224076
Intermediate Similarity	0.8133	NPC136349
Intermediate Similarity	0.8095	NPC328479
Intermediate Similarity	0.8061	NPC189068
Intermediate Similarity	0.8034	NPC326529
Intermediate Similarity	0.8012	NPC219313
Intermediate Similarity	0.8012	NPC309832
Intermediate Similarity	0.8	NPC156461
Intermediate Similarity	0.8	NPC107374
Intermediate Similarity	0.8	NPC21448
Intermediate Similarity	0.7989	NPC324198
Intermediate Similarity	0.7989	NPC319100
Intermediate Similarity	0.7965	NPC195140
Intermediate Similarity	0.7952	NPC164665
Intermediate Similarity	0.7904	NPC269827
Intermediate Similarity	0.7879	NPC229974
Intermediate Similarity	0.7853	NPC321458
Intermediate Similarity	0.7853	NPC324033
Intermediate Similarity	0.7809	NPC326082
Intermediate Similarity	0.7803	NPC239737
Intermediate Similarity	0.7797	NPC261595
Intermediate Similarity	0.7778	NPC472816
Intermediate Similarity	0.7758	NPC317821
Intermediate Similarity	0.7758	NPC209525
Intermediate Similarity	0.7758	NPC161659
Intermediate Similarity	0.7665	NPC314152
Intermediate Similarity	0.759	NPC129756
Intermediate Similarity	0.7572	NPC207633
Intermediate Similarity	0.7418	NPC290959
Intermediate Similarity	0.7401	NPC311197
Intermediate Similarity	0.7401	NPC313754
Intermediate Similarity	0.7401	NPC54320
Intermediate Similarity	0.7356	NPC150853
Intermediate Similarity	0.7345	NPC52238
Intermediate Similarity	0.7326	NPC232408
Intermediate Similarity	0.7326	NPC64705
Intermediate Similarity	0.7321	NPC30326
Intermediate Similarity	0.7321	NPC33996
Intermediate Similarity	0.7267	NPC177169
Intermediate Similarity	0.7267	NPC317746
Intermediate Similarity	0.7263	NPC24589
Intermediate Similarity	0.7258	NPC313897
Intermediate Similarity	0.724	NPC282458
Intermediate Similarity	0.724	NPC78941
Intermediate Similarity	0.7209	NPC251233
Intermediate Similarity	0.7209	NPC211820
Intermediate Similarity	0.7209	NPC318590
Intermediate Similarity	0.7202	NPC320818
Intermediate Similarity	0.7168	NPC274384
Intermediate Similarity	0.7168	NPC89147
Intermediate Similarity	0.7159	NPC326694
Intermediate Similarity	0.7143	NPC14590
Intermediate Similarity	0.7111	NPC93365
Intermediate Similarity	0.7093	NPC186619
Remote Similarity	0.6897	NPC276373
Remote Similarity	0.6889	NPC321052
Remote Similarity	0.6863	NPC5802
Remote Similarity	0.6829	NPC157821
Remote Similarity	0.6802	NPC61198
Remote Similarity	0.6744	NPC262926
Remote Similarity	0.6717	NPC313514
Remote Similarity	0.6636	NPC107160
Remote Similarity	0.6607	NPC158055
Remote Similarity	0.659	NPC319221
Remote Similarity	0.6573	NPC315642
Remote Similarity	0.6573	NPC74306
Remote Similarity	0.6532	NPC324009
Remote Similarity	0.6458	NPC125659
Remote Similarity	0.6458	NPC168702
Remote Similarity	0.6406	NPC33382
Remote Similarity	0.64	NPC21461
Remote Similarity	0.6308	NPC222174
Remote Similarity	0.6229	NPC104011
Remote Similarity	0.6136	NPC246193
Remote Similarity	0.6114	NPC321393
Remote Similarity	0.6099	NPC250178
Remote Similarity	0.6021	NPC472834
Remote Similarity	0.5983	NPC314774
Remote Similarity	0.5983	NPC324815
Remote Similarity	0.5983	NPC315126
Remote Similarity	0.5974	NPC160666
Remote Similarity	0.5941	NPC164845
Remote Similarity	0.593	NPC327579
Remote Similarity	0.5889	NPC57279
Remote Similarity	0.583	NPC150447
Remote Similarity	0.5802	NPC313504
Remote Similarity	0.5763	NPC248007
Remote Similarity	0.5753	NPC103388
Remote Similarity	0.5745	NPC217656
Remote Similarity	0.5744	NPC472833
Remote Similarity	0.5723	NPC476564
Remote Similarity	0.5714	NPC89139
Remote Similarity	0.57	NPC473585
Remote Similarity	0.5699	NPC296437
Remote Similarity	0.5668	NPC470266
Remote Similarity	0.5667	NPC265111
Remote Similarity	0.5657	NPC472832
Remote Similarity	0.5657	NPC18308
Remote Similarity	0.5636	NPC174114
Remote Similarity	0.5636	NPC87981
Remote Similarity	0.5625	NPC244700
Remote Similarity	0.5608	NPC476433
Remote Similarity	0.5608	NPC476528

Drug Structure

NPD6417 OpenBabel08211709092D 67 69 0 0 1 0 0 0 0 0999 V2000 -3.9726 6.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 5.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 5.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 5.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6033 6.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9123 7.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1702 11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5303 9.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 6.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 1.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 1.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3161 5.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 12.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1994 8.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3306 7.4207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2251 4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 7.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0215 6.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 4.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6251 6.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 6.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 5.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 4.1426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 2.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 2.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 4.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 12.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4574 12.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1776 8.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 8.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 8.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 2.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 3.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 4.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 6.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 5.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 2.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 4.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 3.1465 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7562 5.1027 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -8.8393 10.3624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8904 7.7171 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 5.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8075 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9634 4.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7664 13.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 0.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 9.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 9.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 1.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 3.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 56 1 0 0 0 0 7 47 1 0 0 0 0 8 15 1 0 0 0 0 8 55 1 0 0 0 0 9 16 1 0 0 0 0 9 55 1 0 0 0 0 10 25 1 0 0 0 0 10 48 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 31 2 0 0 0 0 12 32 1 0 0 0 0 13 7 1 1 0 0 0 13 19 1 0 0 0 0 13 49 1 0 0 0 0 14 27 2 3 0 0 0 14 33 1 0 0 0 0 15 34 2 0 0 0 0 15 35 1 0 0 0 0 16 36 2 0 0 0 0 16 56 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 6 0 0 0 19 50 1 6 0 0 0 20 23 1 6 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 22 32 1 0 0 0 0 23 28 2 3 0 0 0 23 39 1 0 0 0 0 24 32 1 1 0 0 0 24 49 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 52 1 0 0 0 0 40 64 1 0 0 0 0 41 52 1 0 0 0 0 41 65 1 0 0 0 0 42 52 2 0 0 0 0 43 53 1 0 0 0 0 43 66 1 0 0 0 0 44 53 2 0 0 0 0 45 54 1 0 0 0 0 45 67 1 0 0 0 0 46 54 2 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001621
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24768536
ChEBI
CAS Number

Drug Properties

Molecular Weight	899.10
ALogP	-2.1011
MLogP	0.8
XLogP	-6.002
HDA	26
HBD	10
Rotatable Bonds	36
TPSA	487.94
RO5 Violation	3