NPASS drugs

Drug Information

Drug ID:	NPD7807
Drug Name:
Molecular Formula:	C33H41N5O6S2
Canonical SMILES:	CSC[C@@H](C(=NC(C(C(=O)N1CSC[C@H]1C(=NC(C)(C)C)O)O)Cc1ccccc1)O)N=C(COc1cccc2c1ccnc2)O
Standard InCHI:	InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24?,25-,26-,29?/m0/s1
Standard InCHIKey:	NJBBLOIWMSYVCQ-OKHMJZBSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7807

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	278
0.1-0.2	1507
0.2-0.3	7409
0.3-0.4	5652
0.4-0.5	11783
0.5-0.6	3162
0.6-0.7	1060
0.7-0.8	39
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	0.7542	NPC75179
Intermediate Similarity	0.752	NPC478012
Intermediate Similarity	0.7422	NPC314176
Intermediate Similarity	0.7383	NPC478011
Intermediate Similarity	0.7312	NPC314056
Intermediate Similarity	0.7294	NPC471448
Intermediate Similarity	0.7284	NPC315804
Intermediate Similarity	0.7284	NPC313804
Intermediate Similarity	0.7244	NPC210256
Intermediate Similarity	0.7227	NPC478013
Intermediate Similarity	0.7215	NPC186351
Intermediate Similarity	0.7208	NPC323752
Intermediate Similarity	0.7207	NPC127085
Intermediate Similarity	0.7162	NPC290689
Intermediate Similarity	0.7137	NPC96584
Intermediate Similarity	0.7137	NPC255800
Intermediate Similarity	0.7136	NPC133140
Intermediate Similarity	0.7136	NPC195268
Intermediate Similarity	0.7125	NPC201508
Intermediate Similarity	0.7121	NPC478010
Intermediate Similarity	0.7101	NPC24370
Intermediate Similarity	0.7101	NPC319232
Intermediate Similarity	0.71	NPC202605
Intermediate Similarity	0.71	NPC112206
Intermediate Similarity	0.7093	NPC329708
Intermediate Similarity	0.7093	NPC118832
Intermediate Similarity	0.7093	NPC47059
Intermediate Similarity	0.7093	NPC165349
Intermediate Similarity	0.7093	NPC274291
Intermediate Similarity	0.7093	NPC264166
Intermediate Similarity	0.709	NPC474183
Intermediate Similarity	0.7082	NPC315467
Intermediate Similarity	0.7069	NPC236668
Intermediate Similarity	0.7039	NPC146976
Intermediate Similarity	0.7021	NPC314270
Intermediate Similarity	0.7021	NPC473822
Intermediate Similarity	0.7018	NPC16452
Intermediate Similarity	0.7018	NPC36229
Intermediate Similarity	0.7018	NPC476581
Remote Similarity	0.6996	NPC472435
Remote Similarity	0.6991	NPC271792
Remote Similarity	0.6991	NPC477019
Remote Similarity	0.6988	NPC478009
Remote Similarity	0.698	NPC472436
Remote Similarity	0.698	NPC184680
Remote Similarity	0.6962	NPC128115
Remote Similarity	0.6953	NPC53069
Remote Similarity	0.6953	NPC296482
Remote Similarity	0.6953	NPC202768
Remote Similarity	0.6951	NPC470784
Remote Similarity	0.6951	NPC470785
Remote Similarity	0.6948	NPC472434
Remote Similarity	0.6947	NPC476578
Remote Similarity	0.6947	NPC476582
Remote Similarity	0.6947	NPC4071
Remote Similarity	0.6929	NPC326930
Remote Similarity	0.6929	NPC475301
Remote Similarity	0.6923	NPC74562
Remote Similarity	0.6923	NPC316181
Remote Similarity	0.6923	NPC151781
Remote Similarity	0.692	NPC475533
Remote Similarity	0.6914	NPC478006
Remote Similarity	0.6902	NPC13603
Remote Similarity	0.69	NPC475774
Remote Similarity	0.6899	NPC328928
Remote Similarity	0.6898	NPC253675
Remote Similarity	0.6892	NPC161801
Remote Similarity	0.6892	NPC475315
Remote Similarity	0.6892	NPC324619
Remote Similarity	0.6886	NPC31930
Remote Similarity	0.6885	NPC471004
Remote Similarity	0.6883	NPC316403
Remote Similarity	0.6883	NPC313189
Remote Similarity	0.6863	NPC53255
Remote Similarity	0.6863	NPC85879
Remote Similarity	0.6857	NPC220852
Remote Similarity	0.6855	NPC475816
Remote Similarity	0.6853	NPC287208
Remote Similarity	0.6853	NPC82548
Remote Similarity	0.6842	NPC285343
Remote Similarity	0.6842	NPC184225
Remote Similarity	0.684	NPC316224
Remote Similarity	0.6834	NPC471978
Remote Similarity	0.6833	NPC210434
Remote Similarity	0.6831	NPC476997
Remote Similarity	0.6831	NPC246381
Remote Similarity	0.6827	NPC99891
Remote Similarity	0.6824	NPC314882
Remote Similarity	0.6824	NPC469589
Remote Similarity	0.6824	NPC471015
Remote Similarity	0.6822	NPC473833
Remote Similarity	0.6809	NPC251160
Remote Similarity	0.6809	NPC96405
Remote Similarity	0.6809	NPC171409
Remote Similarity	0.6803	NPC476998
Remote Similarity	0.6803	NPC476996
Remote Similarity	0.6803	NPC24019
Remote Similarity	0.68	NPC72905
Remote Similarity	0.6797	NPC257511
Remote Similarity	0.6797	NPC478045
Remote Similarity	0.6795	NPC470020
Remote Similarity	0.6795	NPC471304
Remote Similarity	0.6789	NPC22481
Remote Similarity	0.678	NPC266931
Remote Similarity	0.6776	NPC476999
Remote Similarity	0.6774	NPC476995
Remote Similarity	0.6769	NPC234197
Remote Similarity	0.6767	NPC472111
Remote Similarity	0.6763	NPC122463
Remote Similarity	0.6763	NPC216612
Remote Similarity	0.6762	NPC476994
Remote Similarity	0.6761	NPC170751
Remote Similarity	0.676	NPC210296
Remote Similarity	0.6756	NPC471979
Remote Similarity	0.6754	NPC239954
Remote Similarity	0.6752	NPC174672
Remote Similarity	0.675	NPC174049
Remote Similarity	0.6748	NPC475720
Remote Similarity	0.6748	NPC474192
Remote Similarity	0.6746	NPC180668
Remote Similarity	0.6746	NPC148896
Remote Similarity	0.6746	NPC471013
Remote Similarity	0.6745	NPC137353
Remote Similarity	0.6738	NPC193238
Remote Similarity	0.6738	NPC135549
Remote Similarity	0.6737	NPC251036
Remote Similarity	0.6737	NPC472098
Remote Similarity	0.6736	NPC173080
Remote Similarity	0.6736	NPC322482
Remote Similarity	0.6735	NPC326363
Remote Similarity	0.6735	NPC278525
Remote Similarity	0.6735	NPC469792
Remote Similarity	0.6734	NPC108342
Remote Similarity	0.6723	NPC288349
Remote Similarity	0.6722	NPC477912
Remote Similarity	0.6721	NPC329631
Remote Similarity	0.6721	NPC141053
Remote Similarity	0.6721	NPC323198
Remote Similarity	0.6719	NPC153400
Remote Similarity	0.6711	NPC473763
Remote Similarity	0.6711	NPC117244
Remote Similarity	0.6707	NPC477587
Remote Similarity	0.6707	NPC189903
Remote Similarity	0.6707	NPC477589
Remote Similarity	0.6707	NPC182907
Remote Similarity	0.6707	NPC28945
Remote Similarity	0.6706	NPC15406
Remote Similarity	0.6706	NPC10904
Remote Similarity	0.6704	NPC260909
Remote Similarity	0.6694	NPC478141
Remote Similarity	0.6694	NPC478008
Remote Similarity	0.6694	NPC475362
Remote Similarity	0.6693	NPC119134
Remote Similarity	0.6681	NPC168911
Remote Similarity	0.668	NPC477516
Remote Similarity	0.668	NPC166722
Remote Similarity	0.668	NPC82472
Remote Similarity	0.668	NPC473506
Remote Similarity	0.668	NPC258048
Remote Similarity	0.668	NPC54066
Remote Similarity	0.668	NPC148860
Remote Similarity	0.6667	NPC477549
Remote Similarity	0.6667	NPC88008
Remote Similarity	0.6667	NPC281049
Remote Similarity	0.6667	NPC59779
Remote Similarity	0.6667	NPC471980
Remote Similarity	0.6667	NPC124542
Remote Similarity	0.6667	NPC473053
Remote Similarity	0.6667	NPC295228
Remote Similarity	0.6667	NPC471177
Remote Similarity	0.6667	NPC65277
Remote Similarity	0.6667	NPC251090
Remote Similarity	0.6654	NPC189079
Remote Similarity	0.6653	NPC477588
Remote Similarity	0.6653	NPC477590
Remote Similarity	0.6653	NPC477909
Remote Similarity	0.6653	NPC63279
Remote Similarity	0.6653	NPC42678
Remote Similarity	0.6653	NPC172222
Remote Similarity	0.6653	NPC146824
Remote Similarity	0.6653	NPC477585
Remote Similarity	0.6653	NPC477586
Remote Similarity	0.6653	NPC237702
Remote Similarity	0.6653	NPC477907
Remote Similarity	0.6652	NPC307963
Remote Similarity	0.6652	NPC287437
Remote Similarity	0.6652	NPC289786
Remote Similarity	0.664	NPC292416
Remote Similarity	0.664	NPC142385
Remote Similarity	0.664	NPC473689
Remote Similarity	0.6639	NPC476287
Remote Similarity	0.6639	NPC84815
Remote Similarity	0.6639	NPC328154
Remote Similarity	0.6639	NPC475137
Remote Similarity	0.6639	NPC301368
Remote Similarity	0.6639	NPC475498
Remote Similarity	0.6638	NPC267928
Remote Similarity	0.6627	NPC90875
Remote Similarity	0.6627	NPC297642
Remote Similarity	0.6627	NPC475406

Drug Structure

NPD7807 OpenBabel08211712032D 50 53 0 0 1 0 0 0 0 0999 V2000 1.2554 3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 1.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 27 2 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 34 2 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 28 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 38 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 36 1 0 0 0 0 25 18 1 6 0 0 0 25 30 1 0 0 0 0 25 35 1 0 0 0 0 26 31 1 6 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 28 35 2 3 0 0 0 28 39 1 0 0 0 0 29 32 1 0 0 0 0 29 40 1 0 0 0 0 30 36 2 3 0 0 0 30 41 1 0 0 0 0 31 37 2 3 0 0 0 31 42 1 0 0 0 0 32 38 1 0 0 0 0 32 43 2 0 0 0 0 33 37 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	374224
ChEBI
CAS Number

Drug Properties

Molecular Weight	667.25
ALogP	0.0786
MLogP	3.66
XLogP	5.723
HDA	10
HBD	4
Rotatable Bonds	23
TPSA	211.03
RO5 Violation	2