NPASS drugs

Drug Information

Drug ID:	NPD7783
Drug Name:	Elsamitrucin
Molecular Formula:	C33H35NO13
Canonical SMILES:	CO[C@@H]1[C@@H](N)[C@H](O[C@@H]([C@@H]1O)C)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@]1(C)O)O)C)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C
Standard InCHI:	InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
Standard InCHIKey:	MGQRRMONVLMKJL-KWJIQSIXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7783

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	248
0.1-0.2	1096
0.2-0.3	2750
0.3-0.4	6429
0.4-0.5	6332
0.5-0.6	4785
0.6-0.7	6276
0.7-0.8	2848
0.8-0.85	116
0.85-0.9	9
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	0.9037	NPC241847
High Similarity	0.8854	NPC316412
High Similarity	0.8854	NPC315351
High Similarity	0.8763	NPC314738
High Similarity	0.8763	NPC109403
High Similarity	0.8763	NPC261012
High Similarity	0.8614	NPC315253
High Similarity	0.8526	NPC245059
High Similarity	0.8526	NPC84494
High Similarity	0.851	NPC252156
Intermediate Similarity	0.8482	NPC470452
Intermediate Similarity	0.8482	NPC470448
Intermediate Similarity	0.8482	NPC470453
Intermediate Similarity	0.8482	NPC164047
Intermediate Similarity	0.8429	NPC58538
Intermediate Similarity	0.8404	NPC313304
Intermediate Similarity	0.8394	NPC292706
Intermediate Similarity	0.8394	NPC224557
Intermediate Similarity	0.8392	NPC131405
Intermediate Similarity	0.8385	NPC475161
Intermediate Similarity	0.8385	NPC477860
Intermediate Similarity	0.8368	NPC470454
Intermediate Similarity	0.8368	NPC199533
Intermediate Similarity	0.8368	NPC63105
Intermediate Similarity	0.8366	NPC315889
Intermediate Similarity	0.8351	NPC87583
Intermediate Similarity	0.8333	NPC470198
Intermediate Similarity	0.8333	NPC316274
Intermediate Similarity	0.8333	NPC470195
Intermediate Similarity	0.8333	NPC282474
Intermediate Similarity	0.8333	NPC42286
Intermediate Similarity	0.8333	NPC470197
Intermediate Similarity	0.8333	NPC470193
Intermediate Similarity	0.8333	NPC314687
Intermediate Similarity	0.8333	NPC470200
Intermediate Similarity	0.8333	NPC470194
Intermediate Similarity	0.8333	NPC470196
Intermediate Similarity	0.8325	NPC289876
Intermediate Similarity	0.8325	NPC102053
Intermediate Similarity	0.8308	NPC314941
Intermediate Similarity	0.8291	NPC313274
Intermediate Similarity	0.829	NPC85316
Intermediate Similarity	0.829	NPC197357
Intermediate Similarity	0.8289	NPC99216
Intermediate Similarity	0.8256	NPC473686
Intermediate Similarity	0.8256	NPC475352
Intermediate Similarity	0.8256	NPC229817
Intermediate Similarity	0.8256	NPC475220
Intermediate Similarity	0.8256	NPC221140
Intermediate Similarity	0.8247	NPC473717
Intermediate Similarity	0.8247	NPC293227
Intermediate Similarity	0.8247	NPC475662
Intermediate Similarity	0.8247	NPC473631
Intermediate Similarity	0.8238	NPC114257
Intermediate Similarity	0.8238	NPC277710
Intermediate Similarity	0.8238	NPC153578
Intermediate Similarity	0.8238	NPC299149
Intermediate Similarity	0.8235	NPC17432
Intermediate Similarity	0.8232	NPC314459
Intermediate Similarity	0.8232	NPC470199
Intermediate Similarity	0.8229	NPC46958
Intermediate Similarity	0.8229	NPC475246
Intermediate Similarity	0.8223	NPC314672
Intermediate Similarity	0.822	NPC213052
Intermediate Similarity	0.822	NPC85368
Intermediate Similarity	0.822	NPC203751
Intermediate Similarity	0.8211	NPC298778
Intermediate Similarity	0.8201	NPC249977
Intermediate Similarity	0.8182	NPC264302
Intermediate Similarity	0.8182	NPC48474
Intermediate Similarity	0.8177	NPC3718
Intermediate Similarity	0.8177	NPC314946
Intermediate Similarity	0.8177	NPC68381
Intermediate Similarity	0.8168	NPC9002
Intermediate Similarity	0.8168	NPC315619
Intermediate Similarity	0.8168	NPC288152
Intermediate Similarity	0.8168	NPC257011
Intermediate Similarity	0.8168	NPC137871
Intermediate Similarity	0.8135	NPC314489
Intermediate Similarity	0.8135	NPC232818
Intermediate Similarity	0.8135	NPC198893
Intermediate Similarity	0.8122	NPC105591
Intermediate Similarity	0.8115	NPC199079
Intermediate Similarity	0.8115	NPC210808
Intermediate Similarity	0.81	NPC477082
Intermediate Similarity	0.8095	NPC7752
Intermediate Similarity	0.8085	NPC216752
Intermediate Similarity	0.8083	NPC470667
Intermediate Similarity	0.8083	NPC474345
Intermediate Similarity	0.8081	NPC477081
Intermediate Similarity	0.8081	NPC477083
Intermediate Similarity	0.8081	NPC473618
Intermediate Similarity	0.8075	NPC328093
Intermediate Similarity	0.8073	NPC111536
Intermediate Similarity	0.8073	NPC271385
Intermediate Similarity	0.8073	NPC5029
Intermediate Similarity	0.8073	NPC30432
Intermediate Similarity	0.8073	NPC76128
Intermediate Similarity	0.8063	NPC259905
Intermediate Similarity	0.8063	NPC246274
Intermediate Similarity	0.8061	NPC476203
Intermediate Similarity	0.8053	NPC70441
Intermediate Similarity	0.8053	NPC178851
Intermediate Similarity	0.8041	NPC76112
Intermediate Similarity	0.8041	NPC475233
Intermediate Similarity	0.8041	NPC170018
Intermediate Similarity	0.8041	NPC92403
Intermediate Similarity	0.8041	NPC66820
Intermediate Similarity	0.804	NPC472724
Intermediate Similarity	0.804	NPC31208
Intermediate Similarity	0.804	NPC160543
Intermediate Similarity	0.804	NPC187632
Intermediate Similarity	0.804	NPC472720
Intermediate Similarity	0.804	NPC472721
Intermediate Similarity	0.804	NPC93065
Intermediate Similarity	0.804	NPC469652
Intermediate Similarity	0.8031	NPC168789
Intermediate Similarity	0.803	NPC179947
Intermediate Similarity	0.803	NPC174140
Intermediate Similarity	0.8021	NPC76047
Intermediate Similarity	0.8021	NPC241874
Intermediate Similarity	0.8021	NPC52598
Intermediate Similarity	0.801	NPC53680
Intermediate Similarity	0.801	NPC208797
Intermediate Similarity	0.8	NPC472387
Intermediate Similarity	0.8	NPC178281
Intermediate Similarity	0.799	NPC205721
Intermediate Similarity	0.799	NPC290289
Intermediate Similarity	0.799	NPC240200
Intermediate Similarity	0.799	NPC186800
Intermediate Similarity	0.799	NPC223735
Intermediate Similarity	0.799	NPC223534
Intermediate Similarity	0.799	NPC158214
Intermediate Similarity	0.799	NPC307754
Intermediate Similarity	0.798	NPC316164
Intermediate Similarity	0.798	NPC261623
Intermediate Similarity	0.798	NPC111490
Intermediate Similarity	0.7979	NPC183441
Intermediate Similarity	0.797	NPC321916
Intermediate Similarity	0.7969	NPC222455
Intermediate Similarity	0.7969	NPC473202
Intermediate Similarity	0.7959	NPC275690
Intermediate Similarity	0.7959	NPC161609
Intermediate Similarity	0.7949	NPC312630
Intermediate Similarity	0.7949	NPC67629
Intermediate Similarity	0.7949	NPC176246
Intermediate Similarity	0.7949	NPC79736
Intermediate Similarity	0.7949	NPC324220
Intermediate Similarity	0.794	NPC65489
Intermediate Similarity	0.794	NPC469649
Intermediate Similarity	0.794	NPC260521
Intermediate Similarity	0.7938	NPC472054
Intermediate Similarity	0.7938	NPC98776
Intermediate Similarity	0.7938	NPC199357
Intermediate Similarity	0.7931	NPC133775
Intermediate Similarity	0.7929	NPC231254
Intermediate Similarity	0.7929	NPC318119
Intermediate Similarity	0.7929	NPC75574
Intermediate Similarity	0.7929	NPC114120
Intermediate Similarity	0.7929	NPC167045
Intermediate Similarity	0.7929	NPC49690
Intermediate Similarity	0.7927	NPC251144
Intermediate Similarity	0.7927	NPC241387
Intermediate Similarity	0.7919	NPC208069
Intermediate Similarity	0.7917	NPC63470
Intermediate Similarity	0.7917	NPC298847
Intermediate Similarity	0.791	NPC321046
Intermediate Similarity	0.791	NPC40078
Intermediate Similarity	0.791	NPC471091
Intermediate Similarity	0.791	NPC97924
Intermediate Similarity	0.7908	NPC477683
Intermediate Similarity	0.7908	NPC476620
Intermediate Similarity	0.7908	NPC476622
Intermediate Similarity	0.7908	NPC476618
Intermediate Similarity	0.7908	NPC476621
Intermediate Similarity	0.7908	NPC267549
Intermediate Similarity	0.7908	NPC476619
Intermediate Similarity	0.7908	NPC477682
Intermediate Similarity	0.7908	NPC476623
Intermediate Similarity	0.7897	NPC102028
Intermediate Similarity	0.7895	NPC212099
Intermediate Similarity	0.7895	NPC101116
Intermediate Similarity	0.7895	NPC278329
Intermediate Similarity	0.7895	NPC190450
Intermediate Similarity	0.7895	NPC146837
Intermediate Similarity	0.7889	NPC469650
Intermediate Similarity	0.7887	NPC472386
Intermediate Similarity	0.7887	NPC301683
Intermediate Similarity	0.7887	NPC267254
Intermediate Similarity	0.7879	NPC473883
Intermediate Similarity	0.7879	NPC313452
Intermediate Similarity	0.7879	NPC129533
Intermediate Similarity	0.7879	NPC123259
Intermediate Similarity	0.7874	NPC314596
Intermediate Similarity	0.7872	NPC206641
Intermediate Similarity	0.7872	NPC177742
Intermediate Similarity	0.7872	NPC208651
Intermediate Similarity	0.7868	NPC212290
Intermediate Similarity	0.7865	NPC298666
Intermediate Similarity	0.7865	NPC262222

Drug Structure

NPD7783 OpenBabel08211712032D 53 59 0 0 1 0 0 0 0 0999 V2000 -1.5915 -5.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -5.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -5.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -5.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.7682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8074 0.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2571 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -4.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -3.7388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3290 -3.7101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0654 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -4.1954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6314 0.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8405 -1.3985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6065 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -2.7969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0166 -0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6479 -0.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8902 -4.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -1.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -4.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -5.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.3116 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 -4.8652 -3.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -1.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -3.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -5.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 -3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 -1.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 0.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 2 1 6 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 3 1 6 0 0 0 13 27 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 22 34 1 1 0 0 0 23 26 1 0 0 0 0 23 35 1 6 0 0 0 24 36 1 0 0 0 0 25 46 1 0 0 0 0 26 41 1 6 0 0 0 27 33 1 6 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 1 0 0 0 28 47 1 0 0 0 0 29 38 2 0 0 0 0 29 46 1 0 0 0 0 30 39 2 0 0 0 0 30 44 1 0 0 0 0 31 42 1 0 0 0 0 31 47 1 1 0 0 0 32 43 1 0 0 0 0 32 45 1 6 0 0 0 33 4 1 1 0 0 0 33 40 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 40 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05129
ChEMBL	CHEMBL2106409
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	97068-30-9

Drug Properties

Molecular Weight	653.21
ALogP	-2.6307
MLogP	3.55
XLogP	1.703
HDA	10
HBD	5
Rotatable Bonds	15
TPSA	205.69
RO5 Violation	0