NPASS drugs

Drug Information

Drug ID:	NPD6751
Drug Name:
Molecular Formula:	C27H27N5O9S3
Canonical SMILES:	O=C([C@@H](N)C)O[C@H](c1ccccc1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCc1oc(=O)oc1C)CSc1nnc(s1)C)O
Standard InCHI:	InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18+,20+,23+/m0/s1
Standard InCHIKey:	AMMYEZPDRKXESR-XHSUIHOPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6751

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	149
0.1-0.2	1073
0.2-0.3	5441
0.3-0.4	9095
0.4-0.5	13864
0.5-0.6	1119
0.6-0.7	147
0.7-0.8	2
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
Intermediate Similarity	0.7303	NPC13470
Intermediate Similarity	0.709	NPC315388
Remote Similarity	0.6966	NPC468984
Remote Similarity	0.6684	NPC326407
Remote Similarity	0.6684	NPC317362
Remote Similarity	0.6684	NPC318930
Remote Similarity	0.6684	NPC317725
Remote Similarity	0.6683	NPC4910
Remote Similarity	0.6648	NPC127741
Remote Similarity	0.6601	NPC329731
Remote Similarity	0.658	NPC63931
Remote Similarity	0.657	NPC59827
Remote Similarity	0.657	NPC184933
Remote Similarity	0.6541	NPC135121
Remote Similarity	0.6537	NPC329961
Remote Similarity	0.6537	NPC122427
Remote Similarity	0.6522	NPC477217
Remote Similarity	0.6522	NPC201244
Remote Similarity	0.6512	NPC478005
Remote Similarity	0.6505	NPC477526
Remote Similarity	0.6505	NPC105717
Remote Similarity	0.6495	NPC472923
Remote Similarity	0.6491	NPC475196
Remote Similarity	0.6476	NPC477527
Remote Similarity	0.6471	NPC283783
Remote Similarity	0.6465	NPC248670
Remote Similarity	0.6436	NPC7817
Remote Similarity	0.6436	NPC475168
Remote Similarity	0.6406	NPC145178
Remote Similarity	0.6406	NPC14877
Remote Similarity	0.6406	NPC475350
Remote Similarity	0.6396	NPC186617
Remote Similarity	0.6394	NPC165538
Remote Similarity	0.6393	NPC251036
Remote Similarity	0.6368	NPC286551
Remote Similarity	0.6364	NPC128237
Remote Similarity	0.6364	NPC473693
Remote Similarity	0.6364	NPC83790
Remote Similarity	0.6364	NPC471568
Remote Similarity	0.635	NPC26108
Remote Similarity	0.635	NPC471165
Remote Similarity	0.6344	NPC471680
Remote Similarity	0.6344	NPC315266
Remote Similarity	0.6343	NPC476278
Remote Similarity	0.6339	NPC77992
Remote Similarity	0.6335	NPC470902
Remote Similarity	0.631	NPC262077
Remote Similarity	0.6307	NPC476260
Remote Similarity	0.6307	NPC476241
Remote Similarity	0.6284	NPC68865
Remote Similarity	0.6283	NPC122590
Remote Similarity	0.6281	NPC196091
Remote Similarity	0.6271	NPC476125
Remote Similarity	0.6271	NPC476179
Remote Similarity	0.6269	NPC477462
Remote Similarity	0.6267	NPC246303
Remote Similarity	0.6264	NPC476183
Remote Similarity	0.6262	NPC299806
Remote Similarity	0.6257	NPC322878
Remote Similarity	0.6256	NPC471527
Remote Similarity	0.625	NPC89831
Remote Similarity	0.6243	NPC246079
Remote Similarity	0.6237	NPC323336
Remote Similarity	0.6237	NPC326349
Remote Similarity	0.6229	NPC476281
Remote Similarity	0.6229	NPC476184
Remote Similarity	0.6219	NPC273755
Remote Similarity	0.6212	NPC254700
Remote Similarity	0.6211	NPC2501
Remote Similarity	0.6203	NPC52748
Remote Similarity	0.62	NPC475123
Remote Similarity	0.62	NPC475204
Remote Similarity	0.6195	NPC478007
Remote Similarity	0.6193	NPC471051
Remote Similarity	0.6193	NPC471052
Remote Similarity	0.6193	NPC471053
Remote Similarity	0.619	NPC145113
Remote Similarity	0.6183	NPC168113
Remote Similarity	0.6175	NPC143325
Remote Similarity	0.617	NPC209509
Remote Similarity	0.6158	NPC471820
Remote Similarity	0.6158	NPC471821
Remote Similarity	0.6158	NPC50016
Remote Similarity	0.6154	NPC197743
Remote Similarity	0.6154	NPC297145
Remote Similarity	0.615	NPC176226
Remote Similarity	0.615	NPC161069
Remote Similarity	0.615	NPC197682
Remote Similarity	0.6146	NPC162104
Remote Similarity	0.6146	NPC153554
Remote Similarity	0.614	NPC478008
Remote Similarity	0.6135	NPC471048
Remote Similarity	0.6135	NPC471049
Remote Similarity	0.6135	NPC471050
Remote Similarity	0.6133	NPC300315
Remote Similarity	0.6124	NPC94862
Remote Similarity	0.6119	NPC46009
Remote Similarity	0.6117	NPC477637
Remote Similarity	0.6117	NPC315283
Remote Similarity	0.6117	NPC314388
Remote Similarity	0.6114	NPC473407
Remote Similarity	0.6114	NPC473378
Remote Similarity	0.6114	NPC473341
Remote Similarity	0.6108	NPC473354
Remote Similarity	0.6108	NPC471264
Remote Similarity	0.6108	NPC471265
Remote Similarity	0.6105	NPC329761
Remote Similarity	0.6105	NPC225648
Remote Similarity	0.6103	NPC477632
Remote Similarity	0.6103	NPC477638
Remote Similarity	0.6098	NPC45037
Remote Similarity	0.6098	NPC475421
Remote Similarity	0.6096	NPC263493
Remote Similarity	0.6096	NPC269398
Remote Similarity	0.6093	NPC323662
Remote Similarity	0.6087	NPC470112
Remote Similarity	0.6087	NPC470903
Remote Similarity	0.6087	NPC167763
Remote Similarity	0.6085	NPC266741
Remote Similarity	0.6085	NPC316008
Remote Similarity	0.6085	NPC313867
Remote Similarity	0.6071	NPC326027
Remote Similarity	0.607	NPC280022
Remote Similarity	0.6066	NPC60516
Remote Similarity	0.6059	NPC137627
Remote Similarity	0.6054	NPC326333
Remote Similarity	0.6053	NPC314358
Remote Similarity	0.6053	NPC81026
Remote Similarity	0.6051	NPC476268
Remote Similarity	0.605	NPC15068
Remote Similarity	0.6041	NPC62104
Remote Similarity	0.6041	NPC1390
Remote Similarity	0.6039	NPC476321
Remote Similarity	0.6032	NPC476978
Remote Similarity	0.6029	NPC158277
Remote Similarity	0.6021	NPC138775
Remote Similarity	0.602	NPC63040
Remote Similarity	0.602	NPC209463
Remote Similarity	0.602	NPC473502
Remote Similarity	0.6019	NPC102959
Remote Similarity	0.6019	NPC269750
Remote Similarity	0.6019	NPC194671
Remote Similarity	0.601	NPC471526
Remote Similarity	0.6	NPC22883
Remote Similarity	0.6	NPC5719
Remote Similarity	0.6	NPC210377
Remote Similarity	0.6	NPC474479
Remote Similarity	0.6	NPC5620
Remote Similarity	0.6	NPC217804
Remote Similarity	0.599	NPC24990
Remote Similarity	0.5989	NPC92784
Remote Similarity	0.5989	NPC98424
Remote Similarity	0.5989	NPC470884
Remote Similarity	0.5989	NPC476133
Remote Similarity	0.5989	NPC178662
Remote Similarity	0.5989	NPC89489
Remote Similarity	0.5981	NPC302715
Remote Similarity	0.5981	NPC328763
Remote Similarity	0.5981	NPC294951
Remote Similarity	0.598	NPC73655
Remote Similarity	0.598	NPC306804
Remote Similarity	0.5973	NPC66191
Remote Similarity	0.5973	NPC316297
Remote Similarity	0.5973	NPC314817
Remote Similarity	0.597	NPC61004
Remote Similarity	0.5969	NPC469903
Remote Similarity	0.5962	NPC248822
Remote Similarity	0.5961	NPC40234
Remote Similarity	0.596	NPC287757
Remote Similarity	0.596	NPC319320
Remote Similarity	0.5957	NPC307357
Remote Similarity	0.5957	NPC476259
Remote Similarity	0.5957	NPC46098
Remote Similarity	0.5957	NPC268841
Remote Similarity	0.5957	NPC163392
Remote Similarity	0.5957	NPC239762
Remote Similarity	0.5955	NPC75498
Remote Similarity	0.5952	NPC315542
Remote Similarity	0.5951	NPC279871
Remote Similarity	0.5947	NPC204546
Remote Similarity	0.5945	NPC477550
Remote Similarity	0.5945	NPC477552
Remote Similarity	0.5941	NPC294516
Remote Similarity	0.5941	NPC107938
Remote Similarity	0.5938	NPC311658
Remote Similarity	0.5935	NPC477631
Remote Similarity	0.593	NPC475544
Remote Similarity	0.593	NPC469243
Remote Similarity	0.5928	NPC324081
Remote Similarity	0.5928	NPC257511
Remote Similarity	0.5928	NPC473491
Remote Similarity	0.592	NPC189116
Remote Similarity	0.5918	NPC39431
Remote Similarity	0.5915	NPC163961
Remote Similarity	0.5915	NPC473305
Remote Similarity	0.5915	NPC477636
Remote Similarity	0.5913	NPC472999
Remote Similarity	0.5907	NPC240848
Remote Similarity	0.5907	NPC189908
Remote Similarity	0.5904	NPC477557

Drug Structure

NPD6751 OpenBabel08211710072D 47 51 0 0 1 0 0 0 0 0999 V2000 0.1895 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 5.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -3.3479 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 -4.1225 1.0012 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 -3.1566 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.9306 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 2.7321 -1.0000 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 -0.7765 1.8978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9706 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 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 1.8660 3.5000 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 -1.9319 -0.4824 0.0000 C 0 0 2 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 -1.4836 1.1907 0.0000 C 0 0 0 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 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 2.8637 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 4.9641 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -1.5878 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 -2.3801 -2.1554 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 -2.4495 1.4495 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 4.4432 3.7319 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 2.9487 4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.2247 0.0000 O 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 4.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 3.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 14 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 8 2 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 43 1 0 0 0 0 12 1 1 1 0 0 0 12 24 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 39 1 0 0 0 0 14 30 2 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 6 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 1 0 0 0 20 41 1 0 0 0 0 21 29 2 3 0 0 0 21 33 1 0 0 0 0 22 32 1 0 0 0 0 22 34 2 0 0 0 0 23 32 1 0 0 0 0 23 42 1 6 0 0 0 24 35 2 0 0 0 0 24 41 1 0 0 0 0 25 36 2 0 0 0 0 25 38 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 37 2 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 33 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000843
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	179696
ChEBI
CAS Number

Drug Properties

Molecular Weight	661.10
ALogP	0.2204
MLogP	2.56
XLogP	2.826
HDA	14
HBD	2
Rotatable Bonds	18
TPSA	271.67
RO5 Violation	2