NPASS drugs

Drug Information

Drug ID:	NPD4086
Drug Name:	nikkomycin Z
Molecular Formula:	C20H25N5O10
Canonical SMILES:	Oc1ccc(nc1)[C@H]([C@H]([C@@H](C(=N[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O)C(=O)O)O)N)C)O
Standard InCHI:	InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
Standard InCHIKey:	WWJFFVUVFNBJTN-VHDFTHOZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4086

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	238
0.1-0.2	1362
0.2-0.3	6789
0.3-0.4	8188
0.4-0.5	10791
0.5-0.6	2246
0.6-0.7	1220
0.7-0.8	52
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC244536
Intermediate Similarity	0.8119	NPC315804
Intermediate Similarity	0.8119	NPC313804
Intermediate Similarity	0.8113	NPC316403
Intermediate Similarity	0.7991	NPC314270
Intermediate Similarity	0.7888	NPC316224
Intermediate Similarity	0.7773	NPC314882
Intermediate Similarity	0.7673	NPC315467
Intermediate Similarity	0.7645	NPC478006
Intermediate Similarity	0.7632	NPC186351
Intermediate Similarity	0.7619	NPC323752
Intermediate Similarity	0.7588	NPC24370
Intermediate Similarity	0.7588	NPC319232
Intermediate Similarity	0.7571	NPC478010
Intermediate Similarity	0.7571	NPC478009
Intermediate Similarity	0.7521	NPC28945
Intermediate Similarity	0.749	NPC314056
Intermediate Similarity	0.7468	NPC220852
Intermediate Similarity	0.7467	NPC125597
Intermediate Similarity	0.7421	NPC478012
Intermediate Similarity	0.7421	NPC478011
Intermediate Similarity	0.74	NPC478013
Intermediate Similarity	0.7391	NPC314176
Intermediate Similarity	0.7373	NPC285343
Intermediate Similarity	0.735	NPC89987
Intermediate Similarity	0.7348	NPC64216
Intermediate Similarity	0.7336	NPC473317
Intermediate Similarity	0.7306	NPC472435
Intermediate Similarity	0.7218	NPC472436
Intermediate Similarity	0.7213	NPC477635
Intermediate Similarity	0.7213	NPC477630
Intermediate Similarity	0.7205	NPC281049
Intermediate Similarity	0.7155	NPC478141
Intermediate Similarity	0.7131	NPC321592
Intermediate Similarity	0.7131	NPC54803
Intermediate Similarity	0.7119	NPC326363
Intermediate Similarity	0.711	NPC20593
Intermediate Similarity	0.7089	NPC14288
Intermediate Similarity	0.7089	NPC320394
Intermediate Similarity	0.7067	NPC88008
Intermediate Similarity	0.7061	NPC292517
Intermediate Similarity	0.7059	NPC324203
Intermediate Similarity	0.7059	NPC63338
Intermediate Similarity	0.7059	NPC322976
Intermediate Similarity	0.7046	NPC322135
Intermediate Similarity	0.7046	NPC223409
Intermediate Similarity	0.7046	NPC95240
Intermediate Similarity	0.7043	NPC30570
Intermediate Similarity	0.704	NPC476874
Intermediate Similarity	0.7037	NPC75544
Intermediate Similarity	0.7029	NPC323198
Intermediate Similarity	0.7022	NPC472287
Intermediate Similarity	0.7022	NPC472286
Intermediate Similarity	0.7004	NPC100547
Intermediate Similarity	0.7	NPC182222
Intermediate Similarity	0.7	NPC325976
Remote Similarity	0.6982	NPC160127
Remote Similarity	0.6982	NPC50997
Remote Similarity	0.6977	NPC62510
Remote Similarity	0.6971	NPC477549
Remote Similarity	0.697	NPC288349
Remote Similarity	0.6968	NPC156704
Remote Similarity	0.6962	NPC304307
Remote Similarity	0.6962	NPC118559
Remote Similarity	0.6962	NPC261251
Remote Similarity	0.6962	NPC124920
Remote Similarity	0.6962	NPC34580
Remote Similarity	0.6961	NPC116573
Remote Similarity	0.6961	NPC138018
Remote Similarity	0.6959	NPC182814
Remote Similarity	0.6958	NPC284888
Remote Similarity	0.6957	NPC316181
Remote Similarity	0.6957	NPC229348
Remote Similarity	0.6957	NPC74562
Remote Similarity	0.6957	NPC54744
Remote Similarity	0.6957	NPC151781
Remote Similarity	0.6951	NPC315491
Remote Similarity	0.6951	NPC45459
Remote Similarity	0.6951	NPC470497
Remote Similarity	0.6948	NPC52831
Remote Similarity	0.6948	NPC325705
Remote Similarity	0.6937	NPC472284
Remote Similarity	0.6935	NPC476516
Remote Similarity	0.6933	NPC317572
Remote Similarity	0.693	NPC207851
Remote Similarity	0.6929	NPC170751
Remote Similarity	0.6926	NPC313640
Remote Similarity	0.692	NPC214142
Remote Similarity	0.6914	NPC82472
Remote Similarity	0.6913	NPC111732
Remote Similarity	0.6911	NPC472434
Remote Similarity	0.6905	NPC253810
Remote Similarity	0.6903	NPC12944
Remote Similarity	0.6903	NPC25442
Remote Similarity	0.6895	NPC127647
Remote Similarity	0.688	NPC153400
Remote Similarity	0.6878	NPC132680
Remote Similarity	0.6878	NPC269919
Remote Similarity	0.6875	NPC300114
Remote Similarity	0.6872	NPC184225
Remote Similarity	0.6869	NPC317010
Remote Similarity	0.6867	NPC162812
Remote Similarity	0.6863	NPC63562
Remote Similarity	0.6861	NPC149708
Remote Similarity	0.6861	NPC102008
Remote Similarity	0.6857	NPC256828
Remote Similarity	0.6856	NPC478158
Remote Similarity	0.6856	NPC472752
Remote Similarity	0.6853	NPC478157
Remote Similarity	0.6851	NPC128115
Remote Similarity	0.6847	NPC284348
Remote Similarity	0.6842	NPC156044
Remote Similarity	0.684	NPC313587
Remote Similarity	0.684	NPC315893
Remote Similarity	0.684	NPC181081
Remote Similarity	0.684	NPC316110
Remote Similarity	0.6827	NPC263439
Remote Similarity	0.6827	NPC474217
Remote Similarity	0.682	NPC318020
Remote Similarity	0.6816	NPC220523
Remote Similarity	0.6814	NPC155143
Remote Similarity	0.681	NPC319456
Remote Similarity	0.6806	NPC325093
Remote Similarity	0.6803	NPC477589
Remote Similarity	0.6803	NPC477587
Remote Similarity	0.6803	NPC184680
Remote Similarity	0.6798	NPC277350
Remote Similarity	0.6797	NPC320968
Remote Similarity	0.6794	NPC477634
Remote Similarity	0.679	NPC33064
Remote Similarity	0.679	NPC35208
Remote Similarity	0.679	NPC245055
Remote Similarity	0.6786	NPC59033
Remote Similarity	0.6784	NPC476098
Remote Similarity	0.6781	NPC153452
Remote Similarity	0.6779	NPC71079
Remote Similarity	0.6776	NPC470785
Remote Similarity	0.6776	NPC470784
Remote Similarity	0.6773	NPC3715
Remote Similarity	0.6773	NPC473800
Remote Similarity	0.677	NPC475506
Remote Similarity	0.6767	NPC75634
Remote Similarity	0.6766	NPC470395
Remote Similarity	0.6765	NPC475271
Remote Similarity	0.6765	NPC153769
Remote Similarity	0.6758	NPC328798
Remote Similarity	0.6758	NPC36498
Remote Similarity	0.6756	NPC103361
Remote Similarity	0.6753	NPC5145
Remote Similarity	0.6752	NPC74969
Remote Similarity	0.6752	NPC477110
Remote Similarity	0.6752	NPC476114
Remote Similarity	0.6748	NPC477590
Remote Similarity	0.6748	NPC477586
Remote Similarity	0.6748	NPC477585
Remote Similarity	0.6748	NPC253482
Remote Similarity	0.6748	NPC475816
Remote Similarity	0.6748	NPC477588
Remote Similarity	0.6741	NPC329024
Remote Similarity	0.6737	NPC74360
Remote Similarity	0.6736	NPC473850
Remote Similarity	0.6736	NPC475137
Remote Similarity	0.6736	NPC475498
Remote Similarity	0.6735	NPC15801
Remote Similarity	0.6729	NPC314222
Remote Similarity	0.6729	NPC196449
Remote Similarity	0.6728	NPC327373
Remote Similarity	0.6728	NPC322043
Remote Similarity	0.6726	NPC79223
Remote Similarity	0.6726	NPC213308
Remote Similarity	0.6726	NPC477551
Remote Similarity	0.6726	NPC135950
Remote Similarity	0.6723	NPC472285
Remote Similarity	0.6722	NPC475362
Remote Similarity	0.6721	NPC475426
Remote Similarity	0.6716	NPC477633
Remote Similarity	0.6712	NPC471448
Remote Similarity	0.6711	NPC477552
Remote Similarity	0.6711	NPC477550
Remote Similarity	0.6711	NPC306376
Remote Similarity	0.6711	NPC470499
Remote Similarity	0.6711	NPC317672
Remote Similarity	0.6709	NPC54066
Remote Similarity	0.6708	NPC328924
Remote Similarity	0.6708	NPC474192
Remote Similarity	0.6708	NPC475720
Remote Similarity	0.6708	NPC473506
Remote Similarity	0.67	NPC257142
Remote Similarity	0.6696	NPC155792
Remote Similarity	0.6696	NPC328559
Remote Similarity	0.6696	NPC242209
Remote Similarity	0.6695	NPC250807
Remote Similarity	0.6695	NPC76565
Remote Similarity	0.6695	NPC82070
Remote Similarity	0.6695	NPC57797
Remote Similarity	0.6694	NPC295452
Remote Similarity	0.6694	NPC171393
Remote Similarity	0.6692	NPC321939
Remote Similarity	0.6683	NPC84508
Remote Similarity	0.6682	NPC71037

Drug Structure

NPD4086 OpenBabel08211704332D 44 46 0 0 1 0 0 0 0 0999 V2000 -4.0875 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8195 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8195 -0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4894 -2.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0875 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3554 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -2.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 0.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -2.1160 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 -5.8195 3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -3.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -4.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -4.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 3.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -3.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -2.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -4.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -5.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 1 1 1 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 10 27 1 0 0 0 0 11 17 1 1 0 0 0 11 21 1 0 0 0 0 12 19 1 1 0 0 0 12 24 1 0 0 0 0 13 28 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 6 0 0 0 15 18 1 0 0 0 0 15 30 1 6 0 0 0 16 12 1 1 0 0 0 16 35 1 0 0 0 0 17 24 2 3 0 0 0 17 31 1 0 0 0 0 18 25 1 1 0 0 0 18 35 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 34 2 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 33 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004681
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.16
ALogP	-4.3209
MLogP	2.01
XLogP	-5.22
HDA	14
HBD	8
Rotatable Bonds	17
TPSA	251.85
RO5 Violation	2