NPASS drugs

Drug Information

Drug ID:	NPD7544
Drug Name:	Ro-09-1227
Molecular Formula:	C31H29N11O11S3
Canonical SMILES:	N=c1scc([nH]1)/C(=N/OC(C(=NN=C(c1ccc(c(c1)[O-])[O-])O)O)(C)C)/C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1cc(C)nc2n1nc(n2)C(=O)O)O
Standard InCHI:	InChI=1S/C31H29N11O11S3/c1-11-6-17(42-30(33-11)36-21(39-42)27(50)51)54-8-13-9-55-25-19(24(47)41(25)20(13)26(48)49)35-23(46)18(14-10-56-29(32)34-14)40-53-31(2,3)28(52)38-37-22(45)12-4-5-15(43)16(44)7-12/h4-7,10,19,25,43-44H,8-9H2,1-3H3,(H2,32,34)(H,35,46)(H,37,45)(H,38,52)(H,48,49)(H,50,51)/p-2/b40-18-/t19-,25-/m1/s1
Standard InCHIKey:	KLYNTNRELYHTCT-UHDWRGLJSA-L
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7544

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	475
0.1-0.2	4244
0.2-0.3	9089
0.3-0.4	12547
0.4-0.5	3620
0.5-0.6	868
0.6-0.7	47
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.692	NPC41982
Remote Similarity	0.6426	NPC478011
Remote Similarity	0.6406	NPC143325
Remote Similarity	0.6404	NPC314176
Remote Similarity	0.6354	NPC314056
Remote Similarity	0.6351	NPC150447
Remote Similarity	0.6342	NPC477633
Remote Similarity	0.6335	NPC478030
Remote Similarity	0.6326	NPC62995
Remote Similarity	0.6314	NPC478012
Remote Similarity	0.6293	NPC477634
Remote Similarity	0.6289	NPC478013
Remote Similarity	0.625	NPC315822
Remote Similarity	0.6245	NPC478141
Remote Similarity	0.6241	NPC477516
Remote Similarity	0.6241	NPC328924
Remote Similarity	0.6237	NPC39092
Remote Similarity	0.6169	NPC313966
Remote Similarity	0.6169	NPC314254
Remote Similarity	0.6154	NPC323244
Remote Similarity	0.6134	NPC308906
Remote Similarity	0.6134	NPC250178
Remote Similarity	0.6121	NPC295452
Remote Similarity	0.6121	NPC171393
Remote Similarity	0.6119	NPC79386
Remote Similarity	0.6119	NPC153400
Remote Similarity	0.6109	NPC315467
Remote Similarity	0.6105	NPC477630
Remote Similarity	0.6105	NPC477635
Remote Similarity	0.6098	NPC314882
Remote Similarity	0.609	NPC251036
Remote Similarity	0.6088	NPC478009
Remote Similarity	0.6084	NPC313587
Remote Similarity	0.6084	NPC315893
Remote Similarity	0.6084	NPC316110
Remote Similarity	0.6074	NPC48317
Remote Similarity	0.6069	NPC74619
Remote Similarity	0.6049	NPC51854
Remote Similarity	0.6038	NPC475350
Remote Similarity	0.6038	NPC14877
Remote Similarity	0.6038	NPC145178
Remote Similarity	0.6014	NPC9729
Remote Similarity	0.6014	NPC478006
Remote Similarity	0.6007	NPC74562
Remote Similarity	0.6007	NPC151781
Remote Similarity	0.6007	NPC475196
Remote Similarity	0.6007	NPC316181
Remote Similarity	0.5993	NPC242923
Remote Similarity	0.5993	NPC472067
Remote Similarity	0.5993	NPC472066
Remote Similarity	0.5993	NPC472031
Remote Similarity	0.598	NPC478010
Remote Similarity	0.5971	NPC160666
Remote Similarity	0.5964	NPC35761
Remote Similarity	0.5956	NPC136924
Remote Similarity	0.5943	NPC272549
Remote Similarity	0.5934	NPC478007
Remote Similarity	0.5922	NPC28945
Remote Similarity	0.5921	NPC187145
Remote Similarity	0.5913	NPC144114
Remote Similarity	0.5908	NPC472789
Remote Similarity	0.5901	NPC82472
Remote Similarity	0.5899	NPC237978
Remote Similarity	0.5898	NPC230805
Remote Similarity	0.5891	NPC46970
Remote Similarity	0.5891	NPC478008
Remote Similarity	0.587	NPC63109
Remote Similarity	0.587	NPC130570
Remote Similarity	0.587	NPC315388
Remote Similarity	0.5868	NPC472068
Remote Similarity	0.5866	NPC184225
Remote Similarity	0.5851	NPC208898
Remote Similarity	0.585	NPC477891
Remote Similarity	0.5846	NPC280638
Remote Similarity	0.5833	NPC220851
Remote Similarity	0.5821	NPC478005
Remote Similarity	0.5819	NPC477805
Remote Similarity	0.5819	NPC477796
Remote Similarity	0.5819	NPC477806
Remote Similarity	0.5819	NPC477795
Remote Similarity	0.5818	NPC179896
Remote Similarity	0.5816	NPC220852
Remote Similarity	0.581	NPC285343
Remote Similarity	0.5793	NPC471603
Remote Similarity	0.5791	NPC140284
Remote Similarity	0.5791	NPC75609
Remote Similarity	0.5788	NPC147983
Remote Similarity	0.5788	NPC177996
Remote Similarity	0.578	NPC321592
Remote Similarity	0.578	NPC54803
Remote Similarity	0.577	NPC216507
Remote Similarity	0.5766	NPC12100
Remote Similarity	0.5765	NPC326363
Remote Similarity	0.5761	NPC197881
Remote Similarity	0.5753	NPC181081
Remote Similarity	0.5748	NPC303374
Remote Similarity	0.5748	NPC249662
Remote Similarity	0.5745	NPC467439
Remote Similarity	0.574	NPC17305
Remote Similarity	0.574	NPC473317
Remote Similarity	0.5739	NPC325976
Remote Similarity	0.5725	NPC470786
Remote Similarity	0.5725	NPC313804
Remote Similarity	0.5725	NPC471155
Remote Similarity	0.5725	NPC315804
Remote Similarity	0.5724	NPC477420
Remote Similarity	0.5724	NPC477418
Remote Similarity	0.5714	NPC319232
Remote Similarity	0.5714	NPC188104
Remote Similarity	0.5714	NPC214142
Remote Similarity	0.5714	NPC24370
Remote Similarity	0.5709	NPC95240
Remote Similarity	0.5709	NPC223409
Remote Similarity	0.5706	NPC115282
Remote Similarity	0.5704	NPC128115
Remote Similarity	0.5704	NPC272174
Remote Similarity	0.5704	NPC270241
Remote Similarity	0.5697	NPC476686
Remote Similarity	0.5697	NPC105758
Remote Similarity	0.5697	NPC476688
Remote Similarity	0.5694	NPC124920
Remote Similarity	0.5694	NPC244536
Remote Similarity	0.5694	NPC304307
Remote Similarity	0.5694	NPC118559
Remote Similarity	0.5694	NPC261251
Remote Similarity	0.5694	NPC34580
Remote Similarity	0.5694	NPC186351
Remote Similarity	0.5691	NPC315411
Remote Similarity	0.5688	NPC225400
Remote Similarity	0.5683	NPC474896
Remote Similarity	0.568	NPC278874
Remote Similarity	0.5679	NPC125597
Remote Similarity	0.5677	NPC473639
Remote Similarity	0.5676	NPC470901
Remote Similarity	0.5675	NPC470900
Remote Similarity	0.5675	NPC208060
Remote Similarity	0.5674	NPC194740
Remote Similarity	0.5674	NPC100547
Remote Similarity	0.5674	NPC471762
Remote Similarity	0.5673	NPC322064
Remote Similarity	0.5667	NPC472538
Remote Similarity	0.5663	NPC31097
Remote Similarity	0.5655	NPC315061
Remote Similarity	0.5655	NPC98864
Remote Similarity	0.5654	NPC322135
Remote Similarity	0.5654	NPC69843
Remote Similarity	0.5649	NPC323752
Remote Similarity	0.5649	NPC284888
Remote Similarity	0.5649	NPC323198
Remote Similarity	0.5647	NPC54066
Remote Similarity	0.5646	NPC71238
Remote Similarity	0.5638	NPC157931
Remote Similarity	0.5638	NPC257851
Remote Similarity	0.5634	NPC14288
Remote Similarity	0.5632	NPC122427
Remote Similarity	0.5632	NPC329961
Remote Similarity	0.5625	NPC470784
Remote Similarity	0.5623	NPC208751
Remote Similarity	0.5621	NPC77101
Remote Similarity	0.562	NPC470003
Remote Similarity	0.5614	NPC89987
Remote Similarity	0.5613	NPC75498
Remote Similarity	0.5613	NPC476098
Remote Similarity	0.5601	NPC316224

Drug Structure

NPD7544 OpenBabel08211712022D 63 68 0 0 1 0 0 0 0 0999 V2000 -7.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 1.9671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 1.6390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2247 0.2247 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9331 3.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 4.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 0.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 4.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 4.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 17 2 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 54 1 0 0 0 0 9 13 1 0 0 0 0 9 55 1 0 0 0 0 10 14 2 0 0 0 0 10 56 1 0 0 0 0 11 33 2 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 42 1 0 0 0 0 17 54 1 0 0 0 0 18 23 1 0 0 0 0 18 40 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 1 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 36 1 0 0 0 0 21 39 2 0 0 0 0 22 37 2 3 0 0 0 22 45 1 0 0 0 0 23 35 2 3 0 0 0 23 46 1 0 0 0 0 24 41 1 0 0 0 0 24 47 2 0 0 0 0 25 41 1 0 0 0 0 25 55 1 1 0 0 0 26 48 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 2 0 0 0 0 28 31 1 0 0 0 0 28 38 2 3 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 36 2 0 0 0 0 30 42 1 0 0 0 0 31 53 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 37 38 1 0 0 0 0 39 42 1 0 0 0 0 40 53 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 49 61 1 0 0 0 0 50 62 1 0 0 0 0 52 63 1 0 0 0 0 M CHG 2 43 -1 44 -1 M END $$$$

External Identifiers

TTD	DIB006081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	825.11
ALogP	-1.023
MLogP	2.12
XLogP	2.954
HDA	18
HBD	7
Rotatable Bonds	23
TPSA	415.25
RO5 Violation	3