NPASS drugs

Drug Information

Drug ID:	NPD7628
Drug Name:	Retaspimycin Hydrochloride
Molecular Formula:	C31H45N3O8.ClH
Canonical SMILES:	C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)/[C@@H]([C@H](/C=CC=C(C(=N2)O)/C)OC)OC(=N)O)O.Cl
Standard InCHI:	InChI=1S/C31H45N3O8.ClH/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;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1
Standard InCHIKey:	OIRUWDYJGMHDHJ-AFXVCOSJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7628

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	212
0.1-0.2	1191
0.2-0.3	6002
0.3-0.4	7144
0.4-0.5	10715
0.5-0.6	4917
0.6-0.7	700
0.7-0.8	7
0.8-0.85	2
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	0.8457	NPC225381
Intermediate Similarity	0.8057	NPC72291
Intermediate Similarity	0.779	NPC310894
Intermediate Similarity	0.7611	NPC139506
Intermediate Similarity	0.7611	NPC292143
Intermediate Similarity	0.7143	NPC101372
Intermediate Similarity	0.7015	NPC472191
Intermediate Similarity	0.7011	NPC469428
Intermediate Similarity	0.7005	NPC295287
Remote Similarity	0.697	NPC474059
Remote Similarity	0.6968	NPC238430
Remote Similarity	0.6963	NPC95412
Remote Similarity	0.6961	NPC472329
Remote Similarity	0.6961	NPC472330
Remote Similarity	0.6947	NPC83241
Remote Similarity	0.6885	NPC184161
Remote Similarity	0.6839	NPC473432
Remote Similarity	0.6791	NPC291359
Remote Similarity	0.6789	NPC19555
Remote Similarity	0.6768	NPC477391
Remote Similarity	0.6766	NPC470483
Remote Similarity	0.6763	NPC1464
Remote Similarity	0.6744	NPC314552
Remote Similarity	0.6737	NPC70172
Remote Similarity	0.6735	NPC70092
Remote Similarity	0.6719	NPC257354
Remote Similarity	0.6702	NPC160931
Remote Similarity	0.6702	NPC37205
Remote Similarity	0.67	NPC470485
Remote Similarity	0.67	NPC78284
Remote Similarity	0.6699	NPC473422
Remote Similarity	0.6686	NPC208757
Remote Similarity	0.6682	NPC469592
Remote Similarity	0.6682	NPC471080
Remote Similarity	0.6682	NPC18348
Remote Similarity	0.6667	NPC168153
Remote Similarity	0.6651	NPC477160
Remote Similarity	0.6636	NPC469594
Remote Similarity	0.6633	NPC477392
Remote Similarity	0.6633	NPC315934
Remote Similarity	0.6629	NPC166667
Remote Similarity	0.6618	NPC317727
Remote Similarity	0.6613	NPC219383
Remote Similarity	0.6611	NPC314113
Remote Similarity	0.6603	NPC66815
Remote Similarity	0.6602	NPC161804
Remote Similarity	0.6602	NPC316282
Remote Similarity	0.6577	NPC202503
Remote Similarity	0.6577	NPC200888
Remote Similarity	0.6573	NPC469589
Remote Similarity	0.657	NPC138615
Remote Similarity	0.657	NPC218733
Remote Similarity	0.657	NPC265642
Remote Similarity	0.657	NPC132874
Remote Similarity	0.6567	NPC33902
Remote Similarity	0.6567	NPC276674
Remote Similarity	0.6567	NPC262725
Remote Similarity	0.6566	NPC478032
Remote Similarity	0.6564	NPC17160
Remote Similarity	0.6564	NPC313720
Remote Similarity	0.656	NPC173080
Remote Similarity	0.6558	NPC316981
Remote Similarity	0.6557	NPC193777
Remote Similarity	0.6555	NPC232600
Remote Similarity	0.6553	NPC472193
Remote Similarity	0.6553	NPC303214
Remote Similarity	0.6553	NPC162653
Remote Similarity	0.655	NPC320394
Remote Similarity	0.6549	NPC473182
Remote Similarity	0.6548	NPC477187
Remote Similarity	0.6547	NPC473185
Remote Similarity	0.6545	NPC315498
Remote Similarity	0.6545	NPC85651
Remote Similarity	0.6545	NPC230942
Remote Similarity	0.6544	NPC477110
Remote Similarity	0.654	NPC14339
Remote Similarity	0.6538	NPC128823
Remote Similarity	0.6535	NPC473183
Remote Similarity	0.6534	NPC476687
Remote Similarity	0.6534	NPC476685
Remote Similarity	0.6534	NPC313466
Remote Similarity	0.6534	NPC476689
Remote Similarity	0.653	NPC108826
Remote Similarity	0.653	NPC473179
Remote Similarity	0.6522	NPC70956
Remote Similarity	0.6522	NPC153042
Remote Similarity	0.6522	NPC243834
Remote Similarity	0.652	NPC28510
Remote Similarity	0.652	NPC203628
Remote Similarity	0.652	NPC473184
Remote Similarity	0.6517	NPC42591
Remote Similarity	0.6515	NPC474815
Remote Similarity	0.6515	NPC72980
Remote Similarity	0.6507	NPC249040
Remote Similarity	0.6502	NPC320088
Remote Similarity	0.6502	NPC477186
Remote Similarity	0.65	NPC272375
Remote Similarity	0.6495	NPC33507
Remote Similarity	0.6495	NPC209769
Remote Similarity	0.6495	NPC168250
Remote Similarity	0.6493	NPC473460
Remote Similarity	0.6488	NPC137096
Remote Similarity	0.6485	NPC314573
Remote Similarity	0.6481	NPC470482
Remote Similarity	0.6481	NPC470481
Remote Similarity	0.6481	NPC203168
Remote Similarity	0.6478	NPC41501
Remote Similarity	0.6471	NPC474904
Remote Similarity	0.6468	NPC471531
Remote Similarity	0.6462	NPC471778
Remote Similarity	0.6453	NPC46580
Remote Similarity	0.6452	NPC162530
Remote Similarity	0.6449	NPC475910
Remote Similarity	0.6445	NPC199277
Remote Similarity	0.6445	NPC311357
Remote Similarity	0.6445	NPC135887
Remote Similarity	0.6442	NPC474188
Remote Similarity	0.6436	NPC476742
Remote Similarity	0.6436	NPC94943
Remote Similarity	0.6432	NPC246140
Remote Similarity	0.6432	NPC274002
Remote Similarity	0.6432	NPC472331
Remote Similarity	0.6432	NPC195787
Remote Similarity	0.6432	NPC476106
Remote Similarity	0.6432	NPC287152
Remote Similarity	0.6432	NPC126515
Remote Similarity	0.6429	NPC85482
Remote Similarity	0.6425	NPC132642
Remote Similarity	0.6425	NPC274268
Remote Similarity	0.6421	NPC10875
Remote Similarity	0.6421	NPC10730
Remote Similarity	0.6413	NPC472103
Remote Similarity	0.6409	NPC134702
Remote Similarity	0.6406	NPC119722
Remote Similarity	0.6406	NPC127996
Remote Similarity	0.6402	NPC476741
Remote Similarity	0.64	NPC110151
Remote Similarity	0.64	NPC283999
Remote Similarity	0.6398	NPC214368
Remote Similarity	0.6396	NPC477185
Remote Similarity	0.6396	NPC259545
Remote Similarity	0.6396	NPC474409
Remote Similarity	0.6396	NPC73280
Remote Similarity	0.6394	NPC251090
Remote Similarity	0.6393	NPC142901
Remote Similarity	0.6393	NPC288349
Remote Similarity	0.6391	NPC314702
Remote Similarity	0.639	NPC5630
Remote Similarity	0.639	NPC106833
Remote Similarity	0.639	NPC469497
Remote Similarity	0.6389	NPC11464
Remote Similarity	0.6389	NPC219664
Remote Similarity	0.6386	NPC190007
Remote Similarity	0.6386	NPC179704
Remote Similarity	0.6385	NPC470484
Remote Similarity	0.6381	NPC212163
Remote Similarity	0.6376	NPC266931
Remote Similarity	0.6368	NPC148124
Remote Similarity	0.6364	NPC476743
Remote Similarity	0.6364	NPC314948
Remote Similarity	0.636	NPC185172
Remote Similarity	0.6356	NPC285254
Remote Similarity	0.6355	NPC304183
Remote Similarity	0.6355	NPC474145
Remote Similarity	0.6355	NPC314002
Remote Similarity	0.6355	NPC275132
Remote Similarity	0.6355	NPC475841
Remote Similarity	0.6351	NPC127178
Remote Similarity	0.6351	NPC315957
Remote Similarity	0.635	NPC232340
Remote Similarity	0.6349	NPC153769
Remote Similarity	0.6347	NPC2905
Remote Similarity	0.6347	NPC148391
Remote Similarity	0.6346	NPC326634
Remote Similarity	0.6346	NPC243626
Remote Similarity	0.6346	NPC230313
Remote Similarity	0.6341	NPC217294
Remote Similarity	0.6341	NPC246700
Remote Similarity	0.6341	NPC128751
Remote Similarity	0.6337	NPC212535
Remote Similarity	0.6335	NPC2295
Remote Similarity	0.6335	NPC477564
Remote Similarity	0.6332	NPC225857
Remote Similarity	0.6332	NPC194724
Remote Similarity	0.633	NPC48353
Remote Similarity	0.633	NPC476744
Remote Similarity	0.6327	NPC248903
Remote Similarity	0.6326	NPC88008
Remote Similarity	0.6324	NPC171171
Remote Similarity	0.6324	NPC476250
Remote Similarity	0.6323	NPC76478
Remote Similarity	0.6323	NPC99724
Remote Similarity	0.6323	NPC118189
Remote Similarity	0.6323	NPC7560
Remote Similarity	0.6321	NPC295676
Remote Similarity	0.6321	NPC469732
Remote Similarity	0.6318	NPC39822
Remote Similarity	0.6318	NPC166169
Remote Similarity	0.6316	NPC227033
Remote Similarity	0.6313	NPC269449

Drug Structure

NPD7628 OpenBabel08211712022D 50 50 0 0 1 0 0 0 0 0999 V2000 0.4315 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -5.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -6.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 -5.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0241 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -6.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 -2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 -2.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5091 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -4.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -5.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7055 -5.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -4.8280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3502 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 -5.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1490 -4.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 -3.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9829 -5.5699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8956 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -5.6940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6276 -3.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 -4.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7664 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -5.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4710 -6.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -3.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -1.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 -6.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -3.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 -0.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 -6.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -3.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -6.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3810 -4.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -0.4071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6275 -7.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -2.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -7.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -4.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7097 -0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 -7.4357 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 1 0 0 0 0 16 23 2 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 2 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 23 35 1 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 1 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 44 1 0 0 0 0 33 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 39 50 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	587.32
ALogP	2.14
MLogP	3.66
XLogP	3.278
HDA	9
HBD	7
Rotatable Bonds	18
TPSA	177.08
RO5 Violation	1