NPASS drugs

Drug Information

Drug ID:	NPD7642
Drug Name:
Molecular Formula:	C31H51NO9
Canonical SMILES:	O=CC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O)CC)C
Standard InCHI:	InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1
Standard InCHIKey:	IUPCWCLVECYZRV-JZMZINANSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7642

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	82
0.1-0.2	553
0.2-0.3	2643
0.3-0.4	8400
0.4-0.5	12035
0.5-0.6	5442
0.6-0.7	1672
0.7-0.8	46
0.8-0.85	1
0.85-0.9	11
0.9-0.95	3
0.95-1	2

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	NPC318445
High Similarity	1.0	NPC316133
High Similarity	0.9417	NPC316401
High Similarity	0.9298	NPC6531
High Similarity	0.9211	NPC30196
High Similarity	0.8947	NPC1111
High Similarity	0.8947	NPC261750
High Similarity	0.8833	NPC314629
High Similarity	0.8783	NPC60432
High Similarity	0.877	NPC314282
High Similarity	0.8629	NPC315387
High Similarity	0.8629	NPC316205
High Similarity	0.8607	NPC314512
High Similarity	0.8607	NPC313333
High Similarity	0.8607	NPC314451
High Similarity	0.8607	NPC313342
Intermediate Similarity	0.8374	NPC315783
Intermediate Similarity	0.7903	NPC67917
Intermediate Similarity	0.7903	NPC314268
Intermediate Similarity	0.7903	NPC313802
Intermediate Similarity	0.7903	NPC477515
Intermediate Similarity	0.7778	NPC156379
Intermediate Similarity	0.7778	NPC475383
Intermediate Similarity	0.776	NPC241050
Intermediate Similarity	0.7692	NPC227622
Intermediate Similarity	0.76	NPC475642
Intermediate Similarity	0.7583	NPC137453
Intermediate Similarity	0.75	NPC40812
Intermediate Similarity	0.7402	NPC120599
Intermediate Similarity	0.7402	NPC156336
Intermediate Similarity	0.7402	NPC200412
Intermediate Similarity	0.735	NPC266842
Intermediate Similarity	0.7339	NPC475608
Intermediate Similarity	0.7339	NPC21713
Intermediate Similarity	0.7288	NPC83895
Intermediate Similarity	0.7288	NPC255592
Intermediate Similarity	0.7288	NPC308567
Intermediate Similarity	0.7288	NPC261377
Intermediate Similarity	0.7288	NPC187761
Intermediate Similarity	0.7236	NPC475960
Intermediate Similarity	0.7231	NPC23963
Intermediate Similarity	0.7226	NPC99864
Intermediate Similarity	0.7153	NPC120420
Intermediate Similarity	0.7132	NPC106791
Intermediate Similarity	0.7132	NPC201889
Intermediate Similarity	0.7131	NPC469869
Intermediate Similarity	0.7099	NPC470829
Intermediate Similarity	0.7099	NPC473228
Intermediate Similarity	0.7073	NPC476740
Intermediate Similarity	0.7073	NPC476738
Intermediate Similarity	0.7049	NPC309398
Intermediate Similarity	0.704	NPC315836
Intermediate Similarity	0.704	NPC313668
Intermediate Similarity	0.7023	NPC48692
Intermediate Similarity	0.7009	NPC472196
Intermediate Similarity	0.7009	NPC472195
Intermediate Similarity	0.7009	NPC320089
Intermediate Similarity	0.7009	NPC238090
Intermediate Similarity	0.7008	NPC275100
Intermediate Similarity	0.7	NPC161855
Intermediate Similarity	0.7	NPC230889
Intermediate Similarity	0.7	NPC13710
Intermediate Similarity	0.7	NPC475309
Remote Similarity	0.6992	NPC472748
Remote Similarity	0.6992	NPC474741
Remote Similarity	0.6992	NPC474917
Remote Similarity	0.6983	NPC473311
Remote Similarity	0.6975	NPC476315
Remote Similarity	0.6975	NPC473859
Remote Similarity	0.6975	NPC306041
Remote Similarity	0.6967	NPC313569
Remote Similarity	0.6967	NPC149371
Remote Similarity	0.696	NPC193765
Remote Similarity	0.6957	NPC314361
Remote Similarity	0.6949	NPC71589
Remote Similarity	0.6949	NPC159698
Remote Similarity	0.6942	NPC288876
Remote Similarity	0.6935	NPC472749
Remote Similarity	0.6935	NPC201128
Remote Similarity	0.6935	NPC472751
Remote Similarity	0.6923	NPC472199
Remote Similarity	0.6923	NPC472197
Remote Similarity	0.6917	NPC476613
Remote Similarity	0.6917	NPC472290
Remote Similarity	0.6917	NPC476612
Remote Similarity	0.6912	NPC473620
Remote Similarity	0.6911	NPC475871
Remote Similarity	0.6911	NPC472747
Remote Similarity	0.6911	NPC475945
Remote Similarity	0.6911	NPC473816
Remote Similarity	0.6911	NPC475367
Remote Similarity	0.6911	NPC474581
Remote Similarity	0.6911	NPC472750
Remote Similarity	0.6906	NPC78189
Remote Similarity	0.6891	NPC475659
Remote Similarity	0.6891	NPC270013
Remote Similarity	0.6891	NPC14961
Remote Similarity	0.6891	NPC36954
Remote Similarity	0.6885	NPC473332
Remote Similarity	0.6885	NPC47880
Remote Similarity	0.688	NPC477513
Remote Similarity	0.6875	NPC474497
Remote Similarity	0.687	NPC235625
Remote Similarity	0.6864	NPC212486
Remote Similarity	0.6864	NPC476300
Remote Similarity	0.686	NPC472015
Remote Similarity	0.685	NPC195435
Remote Similarity	0.685	NPC196073
Remote Similarity	0.6849	NPC316249
Remote Similarity	0.6838	NPC204556
Remote Similarity	0.6833	NPC473291
Remote Similarity	0.6833	NPC54731
Remote Similarity	0.6833	NPC477921
Remote Similarity	0.6829	NPC472754
Remote Similarity	0.6829	NPC474747
Remote Similarity	0.6825	NPC473807
Remote Similarity	0.6822	NPC193471
Remote Similarity	0.6822	NPC130124
Remote Similarity	0.6815	NPC469494
Remote Similarity	0.6807	NPC472198
Remote Similarity	0.6807	NPC474035
Remote Similarity	0.6807	NPC81386
Remote Similarity	0.6803	NPC469871
Remote Similarity	0.6803	NPC469870
Remote Similarity	0.6803	NPC475949
Remote Similarity	0.6803	NPC475053
Remote Similarity	0.6797	NPC29501
Remote Similarity	0.6794	NPC471146
Remote Similarity	0.678	NPC184463
Remote Similarity	0.678	NPC470373
Remote Similarity	0.678	NPC30515
Remote Similarity	0.678	NPC470379
Remote Similarity	0.6774	NPC472755
Remote Similarity	0.6767	NPC477140
Remote Similarity	0.6767	NPC477143
Remote Similarity	0.6763	NPC475139
Remote Similarity	0.6763	NPC180902
Remote Similarity	0.6763	NPC231240
Remote Similarity	0.6763	NPC90814
Remote Similarity	0.6763	NPC189393
Remote Similarity	0.675	NPC477922
Remote Similarity	0.675	NPC471141
Remote Similarity	0.6748	NPC476270
Remote Similarity	0.6748	NPC201718
Remote Similarity	0.6748	NPC472753
Remote Similarity	0.6748	NPC476611
Remote Similarity	0.6748	NPC474339
Remote Similarity	0.6748	NPC474742
Remote Similarity	0.6748	NPC154127
Remote Similarity	0.6748	NPC164598
Remote Similarity	0.6746	NPC254538
Remote Similarity	0.6746	NPC474285
Remote Similarity	0.6744	NPC469865
Remote Similarity	0.6724	NPC475037
Remote Similarity	0.6723	NPC475912
Remote Similarity	0.6721	NPC473326
Remote Similarity	0.6721	NPC203627
Remote Similarity	0.6721	NPC471144
Remote Similarity	0.6721	NPC279561
Remote Similarity	0.672	NPC100487
Remote Similarity	0.672	NPC203659
Remote Similarity	0.672	NPC472756
Remote Similarity	0.6719	NPC46407
Remote Similarity	0.6719	NPC235014
Remote Similarity	0.6719	NPC83005
Remote Similarity	0.6716	NPC183353
Remote Similarity	0.6716	NPC170880
Remote Similarity	0.6716	NPC469812
Remote Similarity	0.6715	NPC42399
Remote Similarity	0.6715	NPC298841
Remote Similarity	0.6714	NPC316915
Remote Similarity	0.6695	NPC51004
Remote Similarity	0.6695	NPC475748
Remote Similarity	0.6694	NPC230800
Remote Similarity	0.6694	NPC279621
Remote Similarity	0.6694	NPC477198
Remote Similarity	0.6694	NPC13171
Remote Similarity	0.6694	NPC195510
Remote Similarity	0.6694	NPC143446
Remote Similarity	0.6693	NPC392
Remote Similarity	0.6693	NPC177524
Remote Similarity	0.6693	NPC219900
Remote Similarity	0.6692	NPC75167
Remote Similarity	0.6692	NPC311592
Remote Similarity	0.6691	NPC204639
Remote Similarity	0.669	NPC243902
Remote Similarity	0.669	NPC472430
Remote Similarity	0.6689	NPC265699
Remote Similarity	0.6667	NPC100017
Remote Similarity	0.6667	NPC245094
Remote Similarity	0.6667	NPC475154
Remote Similarity	0.6667	NPC223356
Remote Similarity	0.6667	NPC154601
Remote Similarity	0.6667	NPC30911
Remote Similarity	0.6667	NPC475918
Remote Similarity	0.6667	NPC471234
Remote Similarity	0.6667	NPC57405
Remote Similarity	0.6667	NPC473548
Remote Similarity	0.6667	NPC471136
Remote Similarity	0.6667	NPC475500

Drug Structure

NPD7642 OpenBabel08211712022D 43 45 0 0 1 0 0 0 0 0999 V2000 -0.2205 4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -1.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0936 -1.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9526 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2865 0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9559 1.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3675 -0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -0.8194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4081 -0.2613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1392 2.6582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5955 1.7544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5136 0.7761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6820 0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5437 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 3.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9699 2.6582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5654 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0370 1.5914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5136 1.7544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5955 0.7761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0775 1.4006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9699 -0.1277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6415 1.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -2.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 4.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 4.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3514 2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7631 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 3.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4325 2.1361 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 -5.9671 4.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3109 2.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 31 1 0 0 0 0 13 33 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 2 1 6 0 0 0 17 23 1 0 0 0 0 18 3 1 6 0 0 0 18 38 1 0 0 0 0 19 4 1 1 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 5 1 1 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 21 11 1 6 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 6 0 0 0 23 34 2 0 0 0 0 24 35 1 6 0 0 0 25 9 1 6 0 0 0 25 39 1 0 0 0 0 26 36 2 0 0 0 0 26 39 1 0 0 0 0 27 30 1 0 0 0 0 27 37 1 1 0 0 0 28 40 1 6 0 0 0 29 31 1 6 0 0 0 29 41 1 0 0 0 0 30 38 1 0 0 0 0 30 40 1 6 0 0 0 31 6 1 6 0 0 0 31 41 1 0 0 0 0 35 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016048
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	581.36
ALogP	-1.5032
MLogP	3.77
XLogP	1.74
HDA	10
HBD	2
Rotatable Bonds	16
TPSA	135.13
RO5 Violation	0