NPASS drugs

Drug Information

Drug ID:	NPD5702
Drug Name:
Molecular Formula:	C23H31N3O4S2
Canonical SMILES:	ON=C([C@H]([C@H](C(=N[C@H](C(=NC)O)Cc1ccccc1)O)CC(C)C)CSc1cccs1)O
Standard InCHI:	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
Standard InCHIKey:	XFILPEOLDIKJHX-QYZOEREBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5702

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	110
0.1-0.2	858
0.2-0.3	5752
0.3-0.4	15449
0.4-0.5	7706
0.5-0.6	893
0.6-0.7	112
0.7-0.8	10
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	0.7436	NPC25565
Intermediate Similarity	0.7373	NPC473501
Intermediate Similarity	0.7373	NPC475439
Intermediate Similarity	0.7203	NPC161972
Intermediate Similarity	0.7203	NPC303045
Intermediate Similarity	0.7154	NPC224610
Intermediate Similarity	0.7154	NPC194390
Intermediate Similarity	0.7154	NPC88267
Intermediate Similarity	0.7154	NPC113326
Intermediate Similarity	0.7083	NPC311242
Remote Similarity	0.6978	NPC300315
Remote Similarity	0.6975	NPC300455
Remote Similarity	0.697	NPC254088
Remote Similarity	0.6949	NPC226438
Remote Similarity	0.6897	NPC471638
Remote Similarity	0.678	NPC470877
Remote Similarity	0.6723	NPC471307
Remote Similarity	0.6723	NPC121872
Remote Similarity	0.6723	NPC209764
Remote Similarity	0.6723	NPC78041
Remote Similarity	0.6723	NPC172128
Remote Similarity	0.6723	NPC166487
Remote Similarity	0.6723	NPC159178
Remote Similarity	0.6723	NPC141139
Remote Similarity	0.6723	NPC316108
Remote Similarity	0.6723	NPC74936
Remote Similarity	0.6641	NPC327481
Remote Similarity	0.6639	NPC58674
Remote Similarity	0.6591	NPC474584
Remote Similarity	0.6557	NPC471309
Remote Similarity	0.6533	NPC322878
Remote Similarity	0.6531	NPC89489
Remote Similarity	0.6519	NPC470544
Remote Similarity	0.651	NPC468984
Remote Similarity	0.6481	NPC24990
Remote Similarity	0.6471	NPC470545
Remote Similarity	0.6449	NPC476990
Remote Similarity	0.6444	NPC317254
Remote Similarity	0.6439	NPC319579
Remote Similarity	0.6434	NPC211551
Remote Similarity	0.6429	NPC12730
Remote Similarity	0.6423	NPC314992
Remote Similarity	0.6423	NPC470546
Remote Similarity	0.6417	NPC12429
Remote Similarity	0.6403	NPC202521
Remote Similarity	0.6397	NPC2265
Remote Similarity	0.6393	NPC245259
Remote Similarity	0.6391	NPC329011
Remote Similarity	0.6364	NPC190955
Remote Similarity	0.6357	NPC252878
Remote Similarity	0.635	NPC169328
Remote Similarity	0.6331	NPC45777
Remote Similarity	0.6331	NPC477061
Remote Similarity	0.6324	NPC197470
Remote Similarity	0.6312	NPC6975
Remote Similarity	0.6312	NPC35996
Remote Similarity	0.6312	NPC46427
Remote Similarity	0.6304	NPC237420
Remote Similarity	0.6304	NPC310467
Remote Similarity	0.6296	NPC276949
Remote Similarity	0.6296	NPC35850
Remote Similarity	0.6286	NPC324702
Remote Similarity	0.6281	NPC325441
Remote Similarity	0.6279	NPC164859
Remote Similarity	0.6279	NPC471317
Remote Similarity	0.627	NPC33168
Remote Similarity	0.6259	NPC283760
Remote Similarity	0.625	NPC33742
Remote Similarity	0.625	NPC469457
Remote Similarity	0.625	NPC118202
Remote Similarity	0.6242	NPC476103
Remote Similarity	0.6232	NPC38458
Remote Similarity	0.6232	NPC311737
Remote Similarity	0.6224	NPC47667
Remote Similarity	0.6214	NPC478014
Remote Similarity	0.6214	NPC200964
Remote Similarity	0.6214	NPC478015
Remote Similarity	0.6214	NPC478016
Remote Similarity	0.6207	NPC473322
Remote Similarity	0.6204	NPC188010
Remote Similarity	0.6194	NPC105717
Remote Similarity	0.619	NPC246913
Remote Similarity	0.6179	NPC258627
Remote Similarity	0.617	NPC71684
Remote Similarity	0.617	NPC86966
Remote Similarity	0.6159	NPC82963
Remote Similarity	0.6154	NPC471310
Remote Similarity	0.6154	NPC202613
Remote Similarity	0.6154	NPC161242
Remote Similarity	0.6154	NPC283783
Remote Similarity	0.6127	NPC49051
Remote Similarity	0.6122	NPC255447
Remote Similarity	0.6116	NPC203076
Remote Similarity	0.6104	NPC471680
Remote Similarity	0.6099	NPC80150
Remote Similarity	0.6099	NPC112823
Remote Similarity	0.6093	NPC477557
Remote Similarity	0.6082	NPC25316
Remote Similarity	0.6082	NPC263485
Remote Similarity	0.6082	NPC229160
Remote Similarity	0.6074	NPC474149
Remote Similarity	0.6069	NPC278097
Remote Similarity	0.6069	NPC477937
Remote Similarity	0.6066	NPC473031
Remote Similarity	0.6059	NPC475534
Remote Similarity	0.6059	NPC476080
Remote Similarity	0.6058	NPC1986
Remote Similarity	0.6058	NPC474544
Remote Similarity	0.6051	NPC13470
Remote Similarity	0.605	NPC14326
Remote Similarity	0.6038	NPC286551
Remote Similarity	0.6033	NPC3210
Remote Similarity	0.6023	NPC475330
Remote Similarity	0.6015	NPC191215
Remote Similarity	0.6015	NPC231705
Remote Similarity	0.6015	NPC274089
Remote Similarity	0.6014	NPC130309
Remote Similarity	0.6012	NPC161143
Remote Similarity	0.6	NPC258056
Remote Similarity	0.6	NPC472414
Remote Similarity	0.6	NPC101719
Remote Similarity	0.6	NPC4974
Remote Similarity	0.5988	NPC174652
Remote Similarity	0.5986	NPC295478
Remote Similarity	0.5986	NPC190663
Remote Similarity	0.5985	NPC273814
Remote Similarity	0.5984	NPC148231
Remote Similarity	0.5972	NPC472415
Remote Similarity	0.5966	NPC471376
Remote Similarity	0.5946	NPC478147
Remote Similarity	0.5946	NPC200589
Remote Similarity	0.5933	NPC287401
Remote Similarity	0.5931	NPC222466
Remote Similarity	0.5931	NPC22746
Remote Similarity	0.5929	NPC315276
Remote Similarity	0.5929	NPC239357
Remote Similarity	0.5929	NPC285926
Remote Similarity	0.5929	NPC14672
Remote Similarity	0.5924	NPC83790
Remote Similarity	0.5924	NPC128237
Remote Similarity	0.5918	NPC319766
Remote Similarity	0.5912	NPC475013
Remote Similarity	0.5906	NPC476483
Remote Similarity	0.5903	NPC474862
Remote Similarity	0.5903	NPC160493
Remote Similarity	0.5899	NPC470550
Remote Similarity	0.5899	NPC122427
Remote Similarity	0.5899	NPC329961
Remote Similarity	0.5896	NPC474804
Remote Similarity	0.5896	NPC130898
Remote Similarity	0.5896	NPC474973
Remote Similarity	0.589	NPC326349
Remote Similarity	0.589	NPC323336
Remote Similarity	0.5882	NPC192623
Remote Similarity	0.5878	NPC111428
Remote Similarity	0.5878	NPC214200
Remote Similarity	0.5878	NPC71271
Remote Similarity	0.5878	NPC228400
Remote Similarity	0.5867	NPC42423
Remote Similarity	0.5867	NPC326966
Remote Similarity	0.5856	NPC106235
Remote Similarity	0.5856	NPC239660
Remote Similarity	0.5855	NPC120114
Remote Similarity	0.5855	NPC71888
Remote Similarity	0.5852	NPC142297
Remote Similarity	0.5852	NPC96016
Remote Similarity	0.5848	NPC317362
Remote Similarity	0.5848	NPC317725
Remote Similarity	0.5848	NPC326407
Remote Similarity	0.5848	NPC318930
Remote Similarity	0.5833	NPC475920
Remote Similarity	0.5833	NPC318154
Remote Similarity	0.5833	NPC173019
Remote Similarity	0.5828	NPC244866
Remote Similarity	0.5827	NPC323164
Remote Similarity	0.5827	NPC476048
Remote Similarity	0.5827	NPC265521
Remote Similarity	0.5826	NPC244738
Remote Similarity	0.5823	NPC470824
Remote Similarity	0.5821	NPC143516
Remote Similarity	0.5817	NPC471265
Remote Similarity	0.5817	NPC471264
Remote Similarity	0.5814	NPC317400
Remote Similarity	0.5809	NPC96224
Remote Similarity	0.5809	NPC24101
Remote Similarity	0.5806	NPC476989
Remote Similarity	0.5806	NPC198747
Remote Similarity	0.5804	NPC268572
Remote Similarity	0.58	NPC183722
Remote Similarity	0.5793	NPC109151
Remote Similarity	0.5789	NPC248283
Remote Similarity	0.5789	NPC178902
Remote Similarity	0.5789	NPC90693
Remote Similarity	0.5789	NPC64897
Remote Similarity	0.5789	NPC163810
Remote Similarity	0.5789	NPC184465
Remote Similarity	0.5789	NPC228511
Remote Similarity	0.5786	NPC471318
Remote Similarity	0.5786	NPC205652
Remote Similarity	0.5779	NPC475132

Drug Structure

NPD5702 OpenBabel08211708292D 36 37 0 0 1 0 0 0 0 0999 V2000 5.2437 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9757 -0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 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 1.7796 -0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 20 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 17 12 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 14 1 1 0 0 0 18 22 1 0 0 0 0 19 13 1 6 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 25 2 3 0 0 0 21 27 1 0 0 0 0 22 26 2 3 0 0 0 22 28 1 0 0 0 0 23 24 2 3 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000274
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5362422
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.18
ALogP	0.8489
MLogP	3
XLogP	7.07
HDA	5
HBD	4
Rotatable Bonds	19
TPSA	171.54
RO5 Violation	2