NPASS drugs

Drug Information

Drug ID:	NPD7747
Drug Name:	Alvespimycin
Molecular Formula:	C32H48N4O8
Canonical SMILES:	CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(C2=O)N=C(O)/C(=C/C=C[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C
Standard InCHI:	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
Standard InCHIKey:	KUFRQPKVAWMTJO-LMZWQJSESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7747

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	72
0.1-0.2	365
0.2-0.3	1483
0.3-0.4	13981
0.4-0.5	12138
0.5-0.6	2697
0.6-0.7	136
0.7-0.8	9
0.8-0.85	8
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	NPC473249
Intermediate Similarity	0.843	NPC59751
Intermediate Similarity	0.843	NPC271621
Intermediate Similarity	0.843	NPC27413
Intermediate Similarity	0.8182	NPC5485
Intermediate Similarity	0.813	NPC316325
Intermediate Similarity	0.8049	NPC7905
Intermediate Similarity	0.8049	NPC315652
Intermediate Similarity	0.8016	NPC315915
Intermediate Similarity	0.7937	NPC473808
Intermediate Similarity	0.7778	NPC296361
Intermediate Similarity	0.7174	NPC314361
Intermediate Similarity	0.7143	NPC133729
Intermediate Similarity	0.7097	NPC472616
Intermediate Similarity	0.704	NPC472615
Intermediate Similarity	0.7	NPC103391
Intermediate Similarity	0.7	NPC471645
Intermediate Similarity	0.7	NPC472536
Remote Similarity	0.686	NPC205546
Remote Similarity	0.686	NPC233273
Remote Similarity	0.686	NPC189764
Remote Similarity	0.686	NPC50902
Remote Similarity	0.685	NPC251330
Remote Similarity	0.6767	NPC475642
Remote Similarity	0.6667	NPC175614
Remote Similarity	0.6641	NPC271269
Remote Similarity	0.6641	NPC154601
Remote Similarity	0.6623	NPC135121
Remote Similarity	0.6591	NPC469865
Remote Similarity	0.6587	NPC316250
Remote Similarity	0.6569	NPC475383
Remote Similarity	0.6569	NPC156379
Remote Similarity	0.6565	NPC477997
Remote Similarity	0.6538	NPC140251
Remote Similarity	0.6538	NPC307903
Remote Similarity	0.6519	NPC476190
Remote Similarity	0.6515	NPC475608
Remote Similarity	0.6515	NPC21713
Remote Similarity	0.649	NPC201244
Remote Similarity	0.649	NPC477217
Remote Similarity	0.6489	NPC175585
Remote Similarity	0.6486	NPC315848
Remote Similarity	0.6486	NPC315210
Remote Similarity	0.6475	NPC315783
Remote Similarity	0.6471	NPC80738
Remote Similarity	0.6449	NPC160688
Remote Similarity	0.6449	NPC314293
Remote Similarity	0.6429	NPC470654
Remote Similarity	0.6429	NPC470650
Remote Similarity	0.6429	NPC470653
Remote Similarity	0.6423	NPC241050
Remote Similarity	0.6417	NPC472614
Remote Similarity	0.6412	NPC207820
Remote Similarity	0.6408	NPC329919
Remote Similarity	0.6408	NPC477793
Remote Similarity	0.6395	NPC230889
Remote Similarity	0.6377	NPC314482
Remote Similarity	0.6364	NPC473578
Remote Similarity	0.6364	NPC298484
Remote Similarity	0.634	NPC471674
Remote Similarity	0.634	NPC201899
Remote Similarity	0.6336	NPC315531
Remote Similarity	0.632	NPC469739
Remote Similarity	0.6316	NPC122926
Remote Similarity	0.6316	NPC113012
Remote Similarity	0.6312	NPC469494
Remote Similarity	0.6304	NPC313802
Remote Similarity	0.6304	NPC314268
Remote Similarity	0.6304	NPC477515
Remote Similarity	0.6304	NPC67917
Remote Similarity	0.6288	NPC474099
Remote Similarity	0.6288	NPC475150
Remote Similarity	0.6277	NPC6531
Remote Similarity	0.6275	NPC316249
Remote Similarity	0.6269	NPC170375
Remote Similarity	0.6269	NPC29501
Remote Similarity	0.626	NPC236322
Remote Similarity	0.626	NPC201128
Remote Similarity	0.6259	NPC139867
Remote Similarity	0.6241	NPC314629
Remote Similarity	0.6241	NPC16709
Remote Similarity	0.6241	NPC24389
Remote Similarity	0.6231	NPC474827
Remote Similarity	0.6231	NPC68001
Remote Similarity	0.6231	NPC199831
Remote Similarity	0.6231	NPC474828
Remote Similarity	0.6231	NPC474563
Remote Similarity	0.6224	NPC475610
Remote Similarity	0.6222	NPC476269
Remote Similarity	0.622	NPC476344
Remote Similarity	0.6204	NPC296043
Remote Similarity	0.6204	NPC30196
Remote Similarity	0.6202	NPC175531
Remote Similarity	0.6202	NPC34193
Remote Similarity	0.6194	NPC469603
Remote Similarity	0.619	NPC78189
Remote Similarity	0.619	NPC150041
Remote Similarity	0.6183	NPC469958
Remote Similarity	0.617	NPC273185
Remote Similarity	0.6165	NPC24596
Remote Similarity	0.6164	NPC120335
Remote Similarity	0.616	NPC472613
Remote Similarity	0.6159	NPC329216
Remote Similarity	0.6154	NPC313173
Remote Similarity	0.6143	NPC477143
Remote Similarity	0.6143	NPC470652
Remote Similarity	0.6143	NPC477140
Remote Similarity	0.6142	NPC195645
Remote Similarity	0.6142	NPC165332
Remote Similarity	0.6142	NPC180722
Remote Similarity	0.6138	NPC110294
Remote Similarity	0.6127	NPC318445
Remote Similarity	0.6127	NPC316133
Remote Similarity	0.6127	NPC66855
Remote Similarity	0.6111	NPC262845
Remote Similarity	0.6111	NPC68293
Remote Similarity	0.6111	NPC5418
Remote Similarity	0.6107	NPC55336
Remote Similarity	0.6103	NPC1111
Remote Similarity	0.6103	NPC261750
Remote Similarity	0.6103	NPC60432
Remote Similarity	0.6099	NPC469515
Remote Similarity	0.6099	NPC315188
Remote Similarity	0.6094	NPC472162
Remote Similarity	0.609	NPC315426
Remote Similarity	0.6084	NPC160493
Remote Similarity	0.6078	NPC470886
Remote Similarity	0.6077	NPC77703
Remote Similarity	0.6077	NPC313234
Remote Similarity	0.6076	NPC7817
Remote Similarity	0.6076	NPC475168
Remote Similarity	0.6074	NPC476290
Remote Similarity	0.6066	NPC316426
Remote Similarity	0.6066	NPC315395
Remote Similarity	0.6061	NPC477001
Remote Similarity	0.6061	NPC477000
Remote Similarity	0.6061	NPC205176
Remote Similarity	0.6054	NPC316401
Remote Similarity	0.6047	NPC161855
Remote Similarity	0.604	NPC99864
Remote Similarity	0.6033	NPC161670
Remote Similarity	0.6031	NPC469598
Remote Similarity	0.6031	NPC473596
Remote Similarity	0.6027	NPC315387
Remote Similarity	0.6027	NPC316205
Remote Similarity	0.6016	NPC475503
Remote Similarity	0.6015	NPC185929
Remote Similarity	0.6015	NPC230677
Remote Similarity	0.6014	NPC133089
Remote Similarity	0.6013	NPC300912
Remote Similarity	0.6013	NPC202166
Remote Similarity	0.6013	NPC473261
Remote Similarity	0.6013	NPC473262
Remote Similarity	0.6	NPC314282
Remote Similarity	0.5987	NPC130714
Remote Similarity	0.5985	NPC469895
Remote Similarity	0.5984	NPC116930
Remote Similarity	0.5973	NPC120420
Remote Similarity	0.5972	NPC314512
Remote Similarity	0.5972	NPC314451
Remote Similarity	0.5972	NPC313333
Remote Similarity	0.5972	NPC313342
Remote Similarity	0.597	NPC467022
Remote Similarity	0.5969	NPC265662
Remote Similarity	0.5968	NPC316186
Remote Similarity	0.5963	NPC470902
Remote Similarity	0.596	NPC473683
Remote Similarity	0.5952	NPC472010
Remote Similarity	0.5946	NPC315011
Remote Similarity	0.5944	NPC190663
Remote Similarity	0.594	NPC74035
Remote Similarity	0.5933	NPC471256
Remote Similarity	0.5931	NPC309525
Remote Similarity	0.5931	NPC471263
Remote Similarity	0.5923	NPC203627
Remote Similarity	0.5912	NPC2501
Remote Similarity	0.5909	NPC226509
Remote Similarity	0.5909	NPC128501
Remote Similarity	0.5909	NPC474244
Remote Similarity	0.5909	NPC152718
Remote Similarity	0.5906	NPC477462
Remote Similarity	0.5904	NPC471052
Remote Similarity	0.5904	NPC471051
Remote Similarity	0.5904	NPC471053
Remote Similarity	0.5903	NPC50520
Remote Similarity	0.5901	NPC473341
Remote Similarity	0.5896	NPC472433
Remote Similarity	0.5891	NPC473291
Remote Similarity	0.589	NPC317654
Remote Similarity	0.589	NPC96010
Remote Similarity	0.5882	NPC314854
Remote Similarity	0.5882	NPC127741
Remote Similarity	0.5882	NPC313911
Remote Similarity	0.5882	NPC133625
Remote Similarity	0.5879	NPC114806
Remote Similarity	0.5879	NPC469901
Remote Similarity	0.5878	NPC316730
Remote Similarity	0.587	NPC314550
Remote Similarity	0.5868	NPC63931
Remote Similarity	0.5865	NPC476877

Drug Structure

NPD7747 OpenBabel08211712032D 49 50 0 0 1 0 0 0 0 0999 V2000 -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 -5.7414 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 -1.7428 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 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 -4.8754 -1.7428 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 -5.7414 -1.2428 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 2 19 1 0 0 0 0 4 21 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 1 1 6 0 0 0 19 31 1 0 0 0 0 20 3 1 6 0 0 0 20 28 1 0 0 0 0 21 30 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 37 2 0 0 0 0 25 30 1 0 0 0 0 25 42 1 6 0 0 0 26 28 1 0 0 0 0 26 43 1 1 0 0 0 27 34 1 0 0 0 0 28 38 1 1 0 0 0 29 39 2 0 0 0 0 30 44 1 1 0 0 0 31 35 2 3 0 0 0 31 40 1 0 0 0 0 32 33 2 0 0 0 0 32 41 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 38 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000035; DNC003437
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9852573
ChEBI
CAS Number

Drug Properties

Molecular Weight	616.35
ALogP	1.7946
MLogP	3.66
XLogP	2.041
HDA	12
HBD	5
Rotatable Bonds	19
TPSA	174
RO5 Violation	1