NPASS drugs

Drug Information

Drug ID:	NPD7623
Drug Name:	Tanespimycin
Molecular Formula:	C31H43N3O8
Canonical SMILES:	C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=CC=C(C(=NC(=CC1=O)C2=O)O)/C)OC)OC(=N)O
Standard InCHI:	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Standard InCHIKey:	AYUNIORJHRXIBJ-TXHRRWQRSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7623

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	70
0.1-0.2	343
0.2-0.3	1343
0.3-0.4	12662
0.4-0.5	12899
0.5-0.6	3404
0.6-0.7	153
0.7-0.8	6
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
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
High Similarity	0.9487	NPC473249
High Similarity	0.8718	NPC27413
High Similarity	0.8718	NPC59751
High Similarity	0.8718	NPC271621
Intermediate Similarity	0.8462	NPC5485
Intermediate Similarity	0.8403	NPC316325
Intermediate Similarity	0.8319	NPC315652
Intermediate Similarity	0.8319	NPC7905
Intermediate Similarity	0.8197	NPC473808
Intermediate Similarity	0.813	NPC315915
Intermediate Similarity	0.7886	NPC296361
Intermediate Similarity	0.7377	NPC133729
Intermediate Similarity	0.7333	NPC472616
Intermediate Similarity	0.7273	NPC472615
Intermediate Similarity	0.7259	NPC314361
Intermediate Similarity	0.7073	NPC251330
Remote Similarity	0.6953	NPC471645
Remote Similarity	0.6949	NPC189764
Remote Similarity	0.6949	NPC50902
Remote Similarity	0.6949	NPC233273
Remote Similarity	0.6949	NPC205546
Remote Similarity	0.6891	NPC175614
Remote Similarity	0.6855	NPC154601
Remote Similarity	0.6855	NPC271269
Remote Similarity	0.6846	NPC476190
Remote Similarity	0.6746	NPC307903
Remote Similarity	0.6746	NPC140251
Remote Similarity	0.6718	NPC475642
Remote Similarity	0.6693	NPC175585
Remote Similarity	0.6667	NPC316250
Remote Similarity	0.6667	NPC469865
Remote Similarity	0.6641	NPC477997
Remote Similarity	0.6638	NPC472614
Remote Similarity	0.6622	NPC471674
Remote Similarity	0.6622	NPC201899
Remote Similarity	0.6573	NPC230889
Remote Similarity	0.6565	NPC472536
Remote Similarity	0.6565	NPC103391
Remote Similarity	0.6552	NPC315848
Remote Similarity	0.6552	NPC315210
Remote Similarity	0.6544	NPC315783
Remote Similarity	0.6538	NPC476269
Remote Similarity	0.6533	NPC80738
Remote Similarity	0.6519	NPC314293
Remote Similarity	0.6519	NPC156379
Remote Similarity	0.6519	NPC475383
Remote Similarity	0.6512	NPC122926
Remote Similarity	0.6512	NPC113012
Remote Similarity	0.6496	NPC469494
Remote Similarity	0.6484	NPC474099
Remote Similarity	0.6475	NPC477793
Remote Similarity	0.6475	NPC329919
Remote Similarity	0.6471	NPC236322
Remote Similarity	0.6462	NPC170375
Remote Similarity	0.6462	NPC29501
Remote Similarity	0.6462	NPC21713
Remote Similarity	0.6462	NPC475608
Remote Similarity	0.6444	NPC314482
Remote Similarity	0.6434	NPC298484
Remote Similarity	0.6434	NPC24389
Remote Similarity	0.6434	NPC473578
Remote Similarity	0.6429	NPC474563
Remote Similarity	0.6429	NPC199831
Remote Similarity	0.6429	NPC474828
Remote Similarity	0.6429	NPC474827
Remote Similarity	0.6429	NPC68001
Remote Similarity	0.6423	NPC16709
Remote Similarity	0.6406	NPC315531
Remote Similarity	0.6403	NPC475610
Remote Similarity	0.64	NPC34193
Remote Similarity	0.64	NPC175531
Remote Similarity	0.6385	NPC476290
Remote Similarity	0.6385	NPC469603
Remote Similarity	0.637	NPC314268
Remote Similarity	0.637	NPC477515
Remote Similarity	0.637	NPC313802
Remote Similarity	0.637	NPC241050
Remote Similarity	0.637	NPC67917
Remote Similarity	0.6364	NPC472613
Remote Similarity	0.6364	NPC78189
Remote Similarity	0.6357	NPC475150
Remote Similarity	0.6357	NPC24596
Remote Similarity	0.6349	NPC469598
Remote Similarity	0.6343	NPC6531
Remote Similarity	0.6333	NPC316249
Remote Similarity	0.6331	NPC313173
Remote Similarity	0.6328	NPC201128
Remote Similarity	0.6324	NPC477140
Remote Similarity	0.6324	NPC477143
Remote Similarity	0.6312	NPC110294
Remote Similarity	0.6304	NPC66855
Remote Similarity	0.6299	NPC55336
Remote Similarity	0.629	NPC472162
Remote Similarity	0.629	NPC476344
Remote Similarity	0.629	NPC265662
Remote Similarity	0.6279	NPC315426
Remote Similarity	0.6277	NPC469515
Remote Similarity	0.627	NPC313234
Remote Similarity	0.627	NPC77703
Remote Similarity	0.6269	NPC30196
Remote Similarity	0.626	NPC150041
Remote Similarity	0.625	NPC477000
Remote Similarity	0.625	NPC135121
Remote Similarity	0.625	NPC469958
Remote Similarity	0.625	NPC477001
Remote Similarity	0.6239	NPC161670
Remote Similarity	0.621	NPC195645
Remote Similarity	0.621	NPC180722
Remote Similarity	0.621	NPC165332
Remote Similarity	0.6202	NPC185929
Remote Similarity	0.6202	NPC230677
Remote Similarity	0.619	NPC316730
Remote Similarity	0.6187	NPC316133
Remote Similarity	0.6187	NPC318445
Remote Similarity	0.6187	NPC314629
Remote Similarity	0.6179	NPC116930
Remote Similarity	0.6179	NPC5418
Remote Similarity	0.617	NPC68293
Remote Similarity	0.617	NPC262845
Remote Similarity	0.6167	NPC316186
Remote Similarity	0.6165	NPC60432
Remote Similarity	0.6165	NPC261750
Remote Similarity	0.6165	NPC1111
Remote Similarity	0.6148	NPC472010
Remote Similarity	0.6143	NPC160493
Remote Similarity	0.6134	NPC316426
Remote Similarity	0.6134	NPC315395
Remote Similarity	0.6133	NPC470886
Remote Similarity	0.6124	NPC74035
Remote Similarity	0.6118	NPC477217
Remote Similarity	0.6118	NPC201244
Remote Similarity	0.6111	NPC161855
Remote Similarity	0.6111	NPC101372
Remote Similarity	0.6094	NPC128501
Remote Similarity	0.6094	NPC474244
Remote Similarity	0.6094	NPC473596
Remote Similarity	0.6087	NPC314854
Remote Similarity	0.6087	NPC313911
Remote Similarity	0.608	NPC475503
Remote Similarity	0.6077	NPC472433
Remote Similarity	0.6069	NPC133089
Remote Similarity	0.6067	NPC300912
Remote Similarity	0.6067	NPC473261
Remote Similarity	0.6067	NPC202166
Remote Similarity	0.6067	NPC473262
Remote Similarity	0.6056	NPC317654
Remote Similarity	0.6056	NPC96010
Remote Similarity	0.6047	NPC469895
Remote Similarity	0.6043	NPC160688
Remote Similarity	0.6039	NPC130714
Remote Similarity	0.6033	NPC116231
Remote Similarity	0.6032	NPC4834
Remote Similarity	0.6032	NPC52820
Remote Similarity	0.6032	NPC472166
Remote Similarity	0.6028	NPC470653
Remote Similarity	0.6028	NPC204639
Remote Similarity	0.6028	NPC470654
Remote Similarity	0.6028	NPC36254
Remote Similarity	0.6028	NPC470650
Remote Similarity	0.6017	NPC16488
Remote Similarity	0.6015	NPC72688
Remote Similarity	0.6014	NPC163783
Remote Similarity	0.6014	NPC473683
Remote Similarity	0.6	NPC272050
Remote Similarity	0.6	NPC316401
Remote Similarity	0.6	NPC190663
Remote Similarity	0.6	NPC164393
Remote Similarity	0.6	NPC469739
Remote Similarity	0.6	NPC469604
Remote Similarity	0.5986	NPC99864
Remote Similarity	0.5985	NPC220730
Remote Similarity	0.5985	NPC207820
Remote Similarity	0.5985	NPC470072
Remote Similarity	0.5984	NPC212598
Remote Similarity	0.5984	NPC203627
Remote Similarity	0.5972	NPC316205
Remote Similarity	0.5972	NPC315387
Remote Similarity	0.5971	NPC139867
Remote Similarity	0.5969	NPC152718
Remote Similarity	0.5969	NPC226509
Remote Similarity	0.5966	NPC243618
Remote Similarity	0.5966	NPC70424
Remote Similarity	0.5956	NPC176336
Remote Similarity	0.5954	NPC472749
Remote Similarity	0.5954	NPC472751
Remote Similarity	0.5952	NPC473291
Remote Similarity	0.595	NPC45409
Remote Similarity	0.5944	NPC314282
Remote Similarity	0.5942	NPC200412
Remote Similarity	0.5942	NPC120599
Remote Similarity	0.5942	NPC156336
Remote Similarity	0.594	NPC133625
Remote Similarity	0.594	NPC474725
Remote Similarity	0.5938	NPC475053
Remote Similarity	0.5935	NPC477866
Remote Similarity	0.5935	NPC475995
Remote Similarity	0.5935	NPC474098
Remote Similarity	0.5935	NPC475879
Remote Similarity	0.5935	NPC477865
Remote Similarity	0.5926	NPC295444

Drug Structure

NPD7623 OpenBabel08211712022D 47 48 0 0 1 0 0 0 0 0999 V2000 -5.7414 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -4.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1773 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -3.6852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9762 -3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -1.9424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1899 -3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2773 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -3.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5452 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -2.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5936 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 -4.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.7428 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 -3.1433 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -4.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 1.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -4.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -5.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -5.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -5.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 3 18 1 0 0 0 0 5 20 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 18 2 0 0 0 0 11 24 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 2 1 6 0 0 0 18 30 1 0 0 0 0 19 4 1 6 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 23 35 2 0 0 0 0 24 29 1 0 0 0 0 24 40 1 6 0 0 0 25 27 1 0 0 0 0 25 41 1 1 0 0 0 26 33 1 0 0 0 0 27 36 1 1 0 0 0 28 37 2 0 0 0 0 29 42 1 1 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 31 32 2 0 0 0 0 31 39 1 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 36 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	585.31
ALogP	2.2727
MLogP	3.66
XLogP	2.803
HDA	11
HBD	5
Rotatable Bonds	16
TPSA	170.76
RO5 Violation	1