NPASS drugs

Drug Information

Drug ID:	NPD7211
Drug Name:
Molecular Formula:	C29H31NO11S
Canonical SMILES:	C[C@@H]1OC(C[C@@H]([C@@H]1OS(=O)(=O)C)N1CC1)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
Standard InCHI:	InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20?,28+,29-/m0/s1
Standard InCHIKey:	VMDWTZZCNDEKIO-MPBJIDKLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7211

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	214
0.1-0.2	1133
0.2-0.3	2689
0.3-0.4	6784
0.4-0.5	6880
0.5-0.6	6291
0.6-0.7	6346
0.7-0.8	536
0.8-0.85	10
0.85-0.9	7
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	0.8942	NPC42286
High Similarity	0.8895	NPC313274
High Similarity	0.8769	NPC315889
High Similarity	0.8711	NPC314941
High Similarity	0.8601	NPC314738
High Similarity	0.8601	NPC109403
High Similarity	0.8601	NPC261012
Intermediate Similarity	0.8497	NPC316412
Intermediate Similarity	0.8497	NPC315351
Intermediate Similarity	0.8276	NPC315253
Intermediate Similarity	0.8235	NPC478021
Intermediate Similarity	0.8216	NPC478022
Intermediate Similarity	0.8216	NPC478020
Intermediate Similarity	0.8191	NPC294501
Intermediate Similarity	0.8182	NPC175477
Intermediate Similarity	0.801	NPC70862
Intermediate Similarity	0.8	NPC270027
Intermediate Similarity	0.7947	NPC470580
Intermediate Similarity	0.7917	NPC19056
Intermediate Similarity	0.7917	NPC470583
Intermediate Similarity	0.7906	NPC183441
Intermediate Similarity	0.7887	NPC72783
Intermediate Similarity	0.7865	NPC65118
Intermediate Similarity	0.7846	NPC315221
Intermediate Similarity	0.7835	NPC83331
Intermediate Similarity	0.7835	NPC266513
Intermediate Similarity	0.7835	NPC470582
Intermediate Similarity	0.7835	NPC470581
Intermediate Similarity	0.7835	NPC115447
Intermediate Similarity	0.7831	NPC329647
Intermediate Similarity	0.7831	NPC470735
Intermediate Similarity	0.7806	NPC313452
Intermediate Similarity	0.7805	NPC314596
Intermediate Similarity	0.7795	NPC187441
Intermediate Similarity	0.7795	NPC283980
Intermediate Similarity	0.7784	NPC176246
Intermediate Similarity	0.7772	NPC108487
Intermediate Similarity	0.7772	NPC133775
Intermediate Similarity	0.7734	NPC316164
Intermediate Similarity	0.7725	NPC187934
Intermediate Similarity	0.7725	NPC97637
Intermediate Similarity	0.7716	NPC329790
Intermediate Similarity	0.7713	NPC284495
Intermediate Similarity	0.7704	NPC114257
Intermediate Similarity	0.7704	NPC299149
Intermediate Similarity	0.7704	NPC153578
Intermediate Similarity	0.7704	NPC277710
Intermediate Similarity	0.7701	NPC208651
Intermediate Similarity	0.7701	NPC206641
Intermediate Similarity	0.7692	NPC102053
Intermediate Similarity	0.7692	NPC475246
Intermediate Similarity	0.768	NPC85368
Intermediate Similarity	0.767	NPC314946
Intermediate Similarity	0.766	NPC53139
Intermediate Similarity	0.7644	NPC478026
Intermediate Similarity	0.7641	NPC3718
Intermediate Similarity	0.7629	NPC5029
Intermediate Similarity	0.7629	NPC76128
Intermediate Similarity	0.7629	NPC111536
Intermediate Similarity	0.7629	NPC30432
Intermediate Similarity	0.7629	NPC271385
Intermediate Similarity	0.7614	NPC58538
Intermediate Similarity	0.7612	NPC314672
Intermediate Similarity	0.7606	NPC313582
Intermediate Similarity	0.7602	NPC46958
Intermediate Similarity	0.7602	NPC475233
Intermediate Similarity	0.7594	NPC3449
Intermediate Similarity	0.7593	NPC252156
Intermediate Similarity	0.759	NPC203751
Intermediate Similarity	0.7576	NPC477860
Intermediate Similarity	0.7576	NPC475161
Intermediate Similarity	0.7565	NPC103633
Intermediate Similarity	0.7553	NPC148323
Intermediate Similarity	0.7553	NPC283480
Intermediate Similarity	0.7551	NPC68381
Intermediate Similarity	0.7551	NPC186800
Intermediate Similarity	0.7551	NPC470667
Intermediate Similarity	0.755	NPC87583
Intermediate Similarity	0.7549	NPC314687
Intermediate Similarity	0.754	NPC218870
Intermediate Similarity	0.754	NPC474824
Intermediate Similarity	0.754	NPC470408
Intermediate Similarity	0.754	NPC182921
Intermediate Similarity	0.7539	NPC212099
Intermediate Similarity	0.7539	NPC146837
Intermediate Similarity	0.7539	NPC278329
Intermediate Similarity	0.7539	NPC101116
Intermediate Similarity	0.7526	NPC222455
Intermediate Similarity	0.7526	NPC137460
Intermediate Similarity	0.7513	NPC289876
Intermediate Similarity	0.7512	NPC105591
Intermediate Similarity	0.75	NPC472054
Intermediate Similarity	0.75	NPC224557
Intermediate Similarity	0.75	NPC470335
Intermediate Similarity	0.75	NPC292706
Intermediate Similarity	0.75	NPC82190
Intermediate Similarity	0.75	NPC192219
Intermediate Similarity	0.75	NPC199357
Intermediate Similarity	0.75	NPC174599
Intermediate Similarity	0.75	NPC470336
Intermediate Similarity	0.75	NPC98776
Intermediate Similarity	0.7487	NPC208069
Intermediate Similarity	0.7477	NPC180210
Intermediate Similarity	0.7477	NPC328856
Intermediate Similarity	0.7477	NPC478046
Intermediate Similarity	0.7477	NPC314914
Intermediate Similarity	0.7477	NPC478047
Intermediate Similarity	0.7477	NPC321226
Intermediate Similarity	0.7475	NPC205721
Intermediate Similarity	0.7461	NPC178281
Intermediate Similarity	0.7461	NPC11608
Intermediate Similarity	0.7461	NPC297404
Intermediate Similarity	0.746	NPC474861
Intermediate Similarity	0.746	NPC478027
Intermediate Similarity	0.7454	NPC170101
Intermediate Similarity	0.745	NPC478001
Intermediate Similarity	0.7447	NPC205172
Intermediate Similarity	0.7447	NPC209393
Intermediate Similarity	0.7447	NPC474621
Intermediate Similarity	0.7447	NPC474622
Intermediate Similarity	0.7442	NPC316368
Intermediate Similarity	0.7442	NPC284236
Intermediate Similarity	0.744	NPC131405
Intermediate Similarity	0.7437	NPC212290
Intermediate Similarity	0.7436	NPC246274
Intermediate Similarity	0.743	NPC478048
Intermediate Similarity	0.7424	NPC272656
Intermediate Similarity	0.7419	NPC120171
Intermediate Similarity	0.7415	NPC314020
Intermediate Similarity	0.7413	NPC209865
Intermediate Similarity	0.7407	NPC66029
Intermediate Similarity	0.7407	NPC478133
Intermediate Similarity	0.74	NPC197357
Intermediate Similarity	0.74	NPC85316
Intermediate Similarity	0.7398	NPC298778
Intermediate Similarity	0.7387	NPC470334
Intermediate Similarity	0.7385	NPC63470
Intermediate Similarity	0.7385	NPC225419
Intermediate Similarity	0.7385	NPC471295
Intermediate Similarity	0.7374	NPC146803
Intermediate Similarity	0.7374	NPC470454
Intermediate Similarity	0.7374	NPC199533
Intermediate Similarity	0.7371	NPC472049
Intermediate Similarity	0.736	NPC473113
Intermediate Similarity	0.736	NPC477836
Intermediate Similarity	0.736	NPC315619
Intermediate Similarity	0.7358	NPC216752
Intermediate Similarity	0.7358	NPC478229
Intermediate Similarity	0.7351	NPC285122
Intermediate Similarity	0.735	NPC84494
Intermediate Similarity	0.735	NPC245059
Intermediate Similarity	0.7347	NPC259905
Intermediate Similarity	0.7344	NPC469840
Intermediate Similarity	0.7333	NPC178851
Intermediate Similarity	0.733	NPC83019
Intermediate Similarity	0.7326	NPC280753
Intermediate Similarity	0.7326	NPC44378
Intermediate Similarity	0.7323	NPC213052
Intermediate Similarity	0.7323	NPC470438
Intermediate Similarity	0.7316	NPC314257
Intermediate Similarity	0.7313	NPC470453
Intermediate Similarity	0.7313	NPC164047
Intermediate Similarity	0.7313	NPC470448
Intermediate Similarity	0.7313	NPC470452
Intermediate Similarity	0.7306	NPC478134
Intermediate Similarity	0.7304	NPC478035
Intermediate Similarity	0.7302	NPC474534
Intermediate Similarity	0.7302	NPC474533
Intermediate Similarity	0.73	NPC478000
Intermediate Similarity	0.7297	NPC474630
Intermediate Similarity	0.7296	NPC107009
Intermediate Similarity	0.7291	NPC241847
Intermediate Similarity	0.7287	NPC315520
Intermediate Similarity	0.7286	NPC108202
Intermediate Similarity	0.7286	NPC474345
Intermediate Similarity	0.7282	NPC314459
Intermediate Similarity	0.7282	NPC470199
Intermediate Similarity	0.7282	NPC204580
Intermediate Similarity	0.7277	NPC473631
Intermediate Similarity	0.7277	NPC475662
Intermediate Similarity	0.7277	NPC473717
Intermediate Similarity	0.7277	NPC313299
Intermediate Similarity	0.7277	NPC293227
Intermediate Similarity	0.7273	NPC94781
Intermediate Similarity	0.7263	NPC478218
Intermediate Similarity	0.7263	NPC312482
Intermediate Similarity	0.7258	NPC470570
Intermediate Similarity	0.7255	NPC174486
Intermediate Similarity	0.725	NPC232818
Intermediate Similarity	0.725	NPC314489
Intermediate Similarity	0.725	NPC156635
Intermediate Similarity	0.725	NPC198893
Intermediate Similarity	0.7249	NPC205918
Intermediate Similarity	0.7245	NPC477835
Intermediate Similarity	0.7245	NPC472150
Intermediate Similarity	0.724	NPC177742
Intermediate Similarity	0.7236	NPC154986
Intermediate Similarity	0.7233	NPC478034
Intermediate Similarity	0.7233	NPC48474
Intermediate Similarity	0.7231	NPC183672

Drug Structure

NPD7211 OpenBabel08211711362D 45 50 0 0 1 0 0 0 0 0999 V2000 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.1340 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 1 1 6 0 0 0 13 28 1 0 0 0 0 13 39 1 0 0 0 0 14 31 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 26 2 0 0 0 0 18 10 1 6 0 0 0 18 28 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 1 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 41 1 6 0 0 0 29 14 1 6 0 0 0 29 36 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 42 2 0 0 0 0 38 42 2 0 0 0 0 41 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002017
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	601.16
ALogP	-2.7389
MLogP	3.22
XLogP	-0.585
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	185.12
RO5 Violation	0