NPASS drugs

Drug Information

Drug ID:	NPD8118
Drug Name:	CGP-70726
Molecular Formula:	C38H51N5O7
Canonical SMILES:	COC(=N[C@@H](C(C)(C)C)C(=NN(Cc1ccc(cc1)c1ccccc1)C[C@@H]([C@@H](N=C([C@H](C(C)C)N=C(OC)O)O)Cc1ccccc1)O)O)O
Standard InCHI:	InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)39-30(22-26-14-10-8-11-15-26)31(44)24-43(42-35(46)33(38(3,4)5)41-37(48)50-7)23-27-18-20-29(21-19-27)28-16-12-9-13-17-28/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33+/m0/s1
Standard InCHIKey:	BYEWWQZDUPJZHX-ZWDYZTTJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8118

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	100
0.1-0.2	691
0.2-0.3	1852
0.3-0.4	10747
0.4-0.5	14039
0.5-0.6	3090
0.6-0.7	353
0.7-0.8	18
0.8-0.85	0
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	0.746	NPC224610
Intermediate Similarity	0.746	NPC113326
Intermediate Similarity	0.746	NPC88267
Intermediate Similarity	0.746	NPC194390
Intermediate Similarity	0.7353	NPC45777
Intermediate Similarity	0.7353	NPC477061
Intermediate Similarity	0.7258	NPC473501
Intermediate Similarity	0.7258	NPC475439
Intermediate Similarity	0.7177	NPC25565
Intermediate Similarity	0.7114	NPC161069
Intermediate Similarity	0.708	NPC470546
Intermediate Similarity	0.708	NPC310467
Intermediate Similarity	0.7071	NPC46427
Intermediate Similarity	0.7059	NPC470544
Intermediate Similarity	0.7034	NPC246913
Intermediate Similarity	0.7007	NPC470545
Intermediate Similarity	0.7007	NPC169328
Intermediate Similarity	0.7	NPC252878
Remote Similarity	0.6984	NPC311242
Remote Similarity	0.6978	NPC478014
Remote Similarity	0.6978	NPC478015
Remote Similarity	0.6978	NPC478016
Remote Similarity	0.6972	NPC47667
Remote Similarity	0.696	NPC58674
Remote Similarity	0.6957	NPC237420
Remote Similarity	0.6944	NPC473322
Remote Similarity	0.6928	NPC138775
Remote Similarity	0.6875	NPC319766
Remote Similarity	0.6857	NPC476990
Remote Similarity	0.6849	NPC255447
Remote Similarity	0.6846	NPC127741
Remote Similarity	0.6828	NPC111428
Remote Similarity	0.6828	NPC40488
Remote Similarity	0.6825	NPC161972
Remote Similarity	0.6825	NPC303045
Remote Similarity	0.6824	NPC132847
Remote Similarity	0.6809	NPC202521
Remote Similarity	0.6774	NPC74936
Remote Similarity	0.6774	NPC159178
Remote Similarity	0.6774	NPC78041
Remote Similarity	0.6774	NPC471307
Remote Similarity	0.6774	NPC141139
Remote Similarity	0.6774	NPC209764
Remote Similarity	0.6774	NPC121872
Remote Similarity	0.6757	NPC313663
Remote Similarity	0.6755	NPC239762
Remote Similarity	0.6755	NPC476259
Remote Similarity	0.6755	NPC163392
Remote Similarity	0.6738	NPC190663
Remote Similarity	0.6733	NPC478140
Remote Similarity	0.6731	NPC245974
Remote Similarity	0.6713	NPC35996
Remote Similarity	0.6713	NPC6975
Remote Similarity	0.6713	NPC472415
Remote Similarity	0.6711	NPC168113
Remote Similarity	0.671	NPC247298
Remote Similarity	0.6694	NPC470877
Remote Similarity	0.6689	NPC246079
Remote Similarity	0.6688	NPC473922
Remote Similarity	0.6688	NPC5620
Remote Similarity	0.6688	NPC209509
Remote Similarity	0.6667	NPC176226
Remote Similarity	0.6667	NPC197682
Remote Similarity	0.6667	NPC292758
Remote Similarity	0.6667	NPC65855
Remote Similarity	0.6644	NPC152850
Remote Similarity	0.6644	NPC71933
Remote Similarity	0.6644	NPC89923
Remote Similarity	0.6644	NPC105114
Remote Similarity	0.6644	NPC287401
Remote Similarity	0.6644	NPC239990
Remote Similarity	0.6643	NPC160493
Remote Similarity	0.6626	NPC73644
Remote Similarity	0.6623	NPC476978
Remote Similarity	0.6623	NPC471264
Remote Similarity	0.6623	NPC471265
Remote Similarity	0.6621	NPC472414
Remote Similarity	0.6621	NPC4974
Remote Similarity	0.6617	NPC211551
Remote Similarity	0.6614	NPC471309
Remote Similarity	0.6604	NPC122590
Remote Similarity	0.6603	NPC328824
Remote Similarity	0.6601	NPC269398
Remote Similarity	0.6601	NPC263493
Remote Similarity	0.6601	NPC243162
Remote Similarity	0.66	NPC90693
Remote Similarity	0.66	NPC64897
Remote Similarity	0.6596	NPC314992
Remote Similarity	0.6587	NPC245259
Remote Similarity	0.6587	NPC226438
Remote Similarity	0.6575	NPC477937
Remote Similarity	0.6575	NPC136453
Remote Similarity	0.6573	NPC71684
Remote Similarity	0.6573	NPC314192
Remote Similarity	0.6571	NPC2265
Remote Similarity	0.6562	NPC275839
Remote Similarity	0.6561	NPC105717
Remote Similarity	0.6558	NPC139326
Remote Similarity	0.6547	NPC33742
Remote Similarity	0.6543	NPC477156
Remote Similarity	0.6543	NPC477157
Remote Similarity	0.6528	NPC109151
Remote Similarity	0.6522	NPC273814
Remote Similarity	0.6522	NPC474584
Remote Similarity	0.6519	NPC94602
Remote Similarity	0.6519	NPC254798
Remote Similarity	0.6519	NPC129666
Remote Similarity	0.6513	NPC68865
Remote Similarity	0.651	NPC130309
Remote Similarity	0.651	NPC157311
Remote Similarity	0.651	NPC183722
Remote Similarity	0.6508	NPC172128
Remote Similarity	0.6507	NPC101719
Remote Similarity	0.6503	NPC80150
Remote Similarity	0.65	NPC101139
Remote Similarity	0.6497	NPC475578
Remote Similarity	0.6497	NPC44649
Remote Similarity	0.6494	NPC469427
Remote Similarity	0.6494	NPC469426
Remote Similarity	0.6486	NPC472413
Remote Similarity	0.6486	NPC71271
Remote Similarity	0.6475	NPC1986
Remote Similarity	0.6475	NPC35850
Remote Similarity	0.6475	NPC276949
Remote Similarity	0.6475	NPC474544
Remote Similarity	0.6467	NPC42423
Remote Similarity	0.6467	NPC44805
Remote Similarity	0.6467	NPC8761
Remote Similarity	0.6466	NPC471317
Remote Similarity	0.6456	NPC472100
Remote Similarity	0.6454	NPC239357
Remote Similarity	0.6452	NPC83289
Remote Similarity	0.6452	NPC189724
Remote Similarity	0.6452	NPC212850
Remote Similarity	0.6439	NPC228400
Remote Similarity	0.6439	NPC469457
Remote Similarity	0.6439	NPC214200
Remote Similarity	0.6438	NPC222466
Remote Similarity	0.6438	NPC307020
Remote Similarity	0.6438	NPC22746
Remote Similarity	0.6438	NPC470274
Remote Similarity	0.6433	NPC262077
Remote Similarity	0.6429	NPC46098
Remote Similarity	0.6429	NPC268841
Remote Similarity	0.6429	NPC307357
Remote Similarity	0.6419	NPC199738
Remote Similarity	0.6419	NPC210950
Remote Similarity	0.6415	NPC2501
Remote Similarity	0.6415	NPC476757
Remote Similarity	0.6398	NPC286551
Remote Similarity	0.6398	NPC473341
Remote Similarity	0.6392	NPC116519
Remote Similarity	0.6392	NPC135121
Remote Similarity	0.6389	NPC200964
Remote Similarity	0.6387	NPC239770
Remote Similarity	0.6383	NPC317254
Remote Similarity	0.6382	NPC248283
Remote Similarity	0.6377	NPC319579
Remote Similarity	0.6376	NPC101372
Remote Similarity	0.6376	NPC116057
Remote Similarity	0.6376	NPC295478
Remote Similarity	0.637	NPC474695
Remote Similarity	0.6364	NPC178662
Remote Similarity	0.6364	NPC476133
Remote Similarity	0.6364	NPC98424
Remote Similarity	0.6364	NPC471527
Remote Similarity	0.6364	NPC132636
Remote Similarity	0.6364	NPC92784
Remote Similarity	0.6364	NPC470884
Remote Similarity	0.6358	NPC325479
Remote Similarity	0.6351	NPC278097
Remote Similarity	0.6346	NPC168861
Remote Similarity	0.6343	NPC202613
Remote Similarity	0.6341	NPC217801
Remote Similarity	0.6333	NPC200589
Remote Similarity	0.6329	NPC311330
Remote Similarity	0.6329	NPC314114
Remote Similarity	0.6329	NPC472103
Remote Similarity	0.6324	NPC327481
Remote Similarity	0.6316	NPC3202
Remote Similarity	0.6316	NPC244866
Remote Similarity	0.6312	NPC212799
Remote Similarity	0.6306	NPC52748
Remote Similarity	0.6306	NPC475128
Remote Similarity	0.6299	NPC43755
Remote Similarity	0.6294	NPC311737
Remote Similarity	0.6294	NPC38458
Remote Similarity	0.6294	NPC254088
Remote Similarity	0.6289	NPC329761
Remote Similarity	0.6289	NPC225648
Remote Similarity	0.6289	NPC145113
Remote Similarity	0.6287	NPC471051
Remote Similarity	0.6287	NPC476750
Remote Similarity	0.6287	NPC471053
Remote Similarity	0.6287	NPC471052
Remote Similarity	0.6282	NPC197921
Remote Similarity	0.6282	NPC476989
Remote Similarity	0.6279	NPC158277
Remote Similarity	0.6273	NPC475168
Remote Similarity	0.6273	NPC473491

Drug Structure

NPD8118 OpenBabel08211713002D 55 57 0 0 1 0 0 0 0 0999 V2000 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 29 2 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 43 1 0 0 0 0 28 29 1 0 0 0 0 30 22 1 1 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 24 1 6 0 0 0 31 44 1 0 0 0 0 32 25 1 6 0 0 0 32 34 1 0 0 0 0 32 40 1 0 0 0 0 33 35 1 6 0 0 0 33 38 1 0 0 0 0 33 41 1 0 0 0 0 34 39 2 3 0 0 0 34 45 1 0 0 0 0 35 42 2 3 0 0 0 35 46 1 0 0 0 0 36 40 2 3 0 0 0 36 47 1 0 0 0 0 36 49 1 0 0 0 0 37 41 2 3 0 0 0 37 48 1 0 0 0 0 37 50 1 0 0 0 0 42 43 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 1 0 0 0 0 48 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011278
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	689.38
ALogP	2.2203
MLogP	4.32
XLogP	11.36
HDA	12
HBD	5
Rotatable Bonds	30
TPSA	172.29
RO5 Violation	3