NPASS drugs

Drug Information

Drug ID:	NPD7814
Drug Name:	Gadofosveset
Molecular Formula:	C33H44N3O14P.Gd
Canonical SMILES:	OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O.[Gd+3]
Standard InCHI:	InChI=1S/C33H44N3O14P.Gd/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/t26-;/m1./s1
Standard InCHIKey:	ZSDLYSDDELEVDD-UFTMZEDQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7814

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	83
0.1-0.2	603
0.2-0.3	1742
0.3-0.4	8345
0.4-0.5	16939
0.5-0.6	2879
0.6-0.7	288
0.7-0.8	11
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	0.7259	NPC136453
Intermediate Similarity	0.7206	NPC89923
Intermediate Similarity	0.7206	NPC239990
Intermediate Similarity	0.7206	NPC71933
Intermediate Similarity	0.7206	NPC105114
Intermediate Similarity	0.7206	NPC152850
Intermediate Similarity	0.7083	NPC161069
Intermediate Similarity	0.705	NPC157311
Intermediate Similarity	0.7042	NPC127741
Intermediate Similarity	0.7	NPC8761
Intermediate Similarity	0.7	NPC44805
Remote Similarity	0.6944	NPC476259
Remote Similarity	0.6897	NPC168113
Remote Similarity	0.6892	NPC138775
Remote Similarity	0.6879	NPC246079
Remote Similarity	0.6849	NPC197682
Remote Similarity	0.6849	NPC176226
Remote Similarity	0.6835	NPC319766
Remote Similarity	0.6831	NPC313663
Remote Similarity	0.6815	NPC45777
Remote Similarity	0.6815	NPC477061
Remote Similarity	0.6791	NPC470546
Remote Similarity	0.6767	NPC470544
Remote Similarity	0.6757	NPC5620
Remote Similarity	0.6757	NPC209509
Remote Similarity	0.6744	NPC292758
Remote Similarity	0.6744	NPC65855
Remote Similarity	0.6735	NPC139326
Remote Similarity	0.6716	NPC470545
Remote Similarity	0.6712	NPC163392
Remote Similarity	0.6712	NPC239762
Remote Similarity	0.6691	NPC47667
Remote Similarity	0.669	NPC478140
Remote Similarity	0.6667	NPC263493
Remote Similarity	0.6667	NPC469426
Remote Similarity	0.6667	NPC469427
Remote Similarity	0.6667	NPC473322
Remote Similarity	0.6667	NPC46427
Remote Similarity	0.6667	NPC269398
Remote Similarity	0.6623	NPC105717
Remote Similarity	0.6613	NPC322598
Remote Similarity	0.6594	NPC252878
Remote Similarity	0.6579	NPC129666
Remote Similarity	0.6575	NPC471264
Remote Similarity	0.6575	NPC68865
Remote Similarity	0.6575	NPC471265
Remote Similarity	0.6573	NPC255447
Remote Similarity	0.6571	NPC477249
Remote Similarity	0.6571	NPC477248
Remote Similarity	0.6558	NPC122590
Remote Similarity	0.6556	NPC145113
Remote Similarity	0.6549	NPC111428
Remote Similarity	0.6547	NPC35996
Remote Similarity	0.6544	NPC310467
Remote Similarity	0.6533	NPC473922
Remote Similarity	0.6531	NPC132636
Remote Similarity	0.6522	NPC71684
Remote Similarity	0.6503	NPC69496
Remote Similarity	0.6483	NPC287401
Remote Similarity	0.6475	NPC169485
Remote Similarity	0.6475	NPC317474
Remote Similarity	0.6475	NPC213126
Remote Similarity	0.6475	NPC291027
Remote Similarity	0.6475	NPC84281
Remote Similarity	0.6471	NPC94602
Remote Similarity	0.6471	NPC169328
Remote Similarity	0.6467	NPC476978
Remote Similarity	0.6467	NPC475128
Remote Similarity	0.6454	NPC474847
Remote Similarity	0.6452	NPC286551
Remote Similarity	0.6449	NPC476990
Remote Similarity	0.6449	NPC478016
Remote Similarity	0.6449	NPC478014
Remote Similarity	0.6449	NPC478015
Remote Similarity	0.6447	NPC475578
Remote Similarity	0.6447	NPC225648
Remote Similarity	0.6447	NPC329761
Remote Similarity	0.6441	NPC475710
Remote Similarity	0.6434	NPC40488
Remote Similarity	0.6424	NPC315266
Remote Similarity	0.6423	NPC314992
Remote Similarity	0.6423	NPC237420
Remote Similarity	0.6419	NPC98424
Remote Similarity	0.6419	NPC92784
Remote Similarity	0.6419	NPC178662
Remote Similarity	0.6419	NPC476133
Remote Similarity	0.6419	NPC470884
Remote Similarity	0.6415	NPC471527
Remote Similarity	0.6414	NPC246913
Remote Similarity	0.641	NPC275839
Remote Similarity	0.6403	NPC202521
Remote Similarity	0.6397	NPC2265
Remote Similarity	0.6383	NPC222466
Remote Similarity	0.6382	NPC262077
Remote Similarity	0.6375	NPC73644
Remote Similarity	0.637	NPC245836
Remote Similarity	0.637	NPC233910
Remote Similarity	0.6364	NPC2501
Remote Similarity	0.6364	NPC158854
Remote Similarity	0.6358	NPC314388
Remote Similarity	0.6358	NPC315283
Remote Similarity	0.6357	NPC194390
Remote Similarity	0.6357	NPC224610
Remote Similarity	0.6357	NPC88267
Remote Similarity	0.6357	NPC113326
Remote Similarity	0.6346	NPC473341
Remote Similarity	0.6345	NPC130309
Remote Similarity	0.634	NPC260194
Remote Similarity	0.634	NPC328824
Remote Similarity	0.634	NPC135121
Remote Similarity	0.6338	NPC101719
Remote Similarity	0.6336	NPC21929
Remote Similarity	0.6331	NPC190663
Remote Similarity	0.6327	NPC132847
Remote Similarity	0.6325	NPC476227
Remote Similarity	0.6316	NPC319579
Remote Similarity	0.6316	NPC316008
Remote Similarity	0.6316	NPC313867
Remote Similarity	0.6312	NPC6975
Remote Similarity	0.6308	NPC473418
Remote Similarity	0.6308	NPC67043
Remote Similarity	0.6299	NPC473541
Remote Similarity	0.6299	NPC240848
Remote Similarity	0.6294	NPC477937
Remote Similarity	0.6286	NPC314192
Remote Similarity	0.6282	NPC162104
Remote Similarity	0.6281	NPC325441
Remote Similarity	0.6277	NPC239357
Remote Similarity	0.6275	NPC314358
Remote Similarity	0.627	NPC311242
Remote Similarity	0.6268	NPC22746
Remote Similarity	0.6268	NPC285394
Remote Similarity	0.6268	NPC307020
Remote Similarity	0.6267	NPC268841
Remote Similarity	0.6267	NPC46098
Remote Similarity	0.6267	NPC307357
Remote Similarity	0.6259	NPC244866
Remote Similarity	0.6258	NPC476757
Remote Similarity	0.625	NPC214200
Remote Similarity	0.625	NPC52748
Remote Similarity	0.625	NPC199738
Remote Similarity	0.625	NPC316797
Remote Similarity	0.625	NPC228400
Remote Similarity	0.625	NPC210950
Remote Similarity	0.6242	NPC40234
Remote Similarity	0.6241	NPC160493
Remote Similarity	0.6235	NPC471053
Remote Similarity	0.6235	NPC471051
Remote Similarity	0.6235	NPC471052
Remote Similarity	0.6228	NPC158277
Remote Similarity	0.6224	NPC4974
Remote Similarity	0.6222	NPC273814
Remote Similarity	0.622	NPC107938
Remote Similarity	0.622	NPC294516
Remote Similarity	0.6218	NPC475168
Remote Similarity	0.6218	NPC473491
Remote Similarity	0.6218	NPC7817
Remote Similarity	0.6216	NPC64897
Remote Similarity	0.6216	NPC90693
Remote Similarity	0.6214	NPC80150
Remote Similarity	0.6209	NPC477217
Remote Similarity	0.6209	NPC201244
Remote Similarity	0.6209	NPC266741
Remote Similarity	0.6207	NPC469666
Remote Similarity	0.6205	NPC230611
Remote Similarity	0.6204	NPC101139
Remote Similarity	0.62	NPC77992
Remote Similarity	0.6197	NPC175726
Remote Similarity	0.6197	NPC474082
Remote Similarity	0.6196	NPC63931
Remote Similarity	0.619	NPC257390
Remote Similarity	0.6188	NPC217801
Remote Similarity	0.6188	NPC197743
Remote Similarity	0.6188	NPC324850
Remote Similarity	0.6188	NPC297145
Remote Similarity	0.6186	NPC73637
Remote Similarity	0.6186	NPC121478
Remote Similarity	0.6184	NPC57976
Remote Similarity	0.6183	NPC476198
Remote Similarity	0.6179	NPC258627
Remote Similarity	0.6178	NPC233702
Remote Similarity	0.6178	NPC470274
Remote Similarity	0.6174	NPC9687
Remote Similarity	0.6174	NPC293377
Remote Similarity	0.6174	NPC260045
Remote Similarity	0.6174	NPC476102
Remote Similarity	0.6174	NPC474787
Remote Similarity	0.6174	NPC90194
Remote Similarity	0.6174	NPC475318
Remote Similarity	0.6174	NPC76785
Remote Similarity	0.6174	NPC474855
Remote Similarity	0.6174	NPC475598
Remote Similarity	0.6174	NPC273907
Remote Similarity	0.6174	NPC49577
Remote Similarity	0.6174	NPC151706
Remote Similarity	0.6174	NPC474811
Remote Similarity	0.6174	NPC118099
Remote Similarity	0.6174	NPC79465
Remote Similarity	0.6169	NPC314114
Remote Similarity	0.6169	NPC81026

Drug Structure

NPD7814 OpenBabel08211712032D 58 59 0 0 1 0 0 0 0 0999 V2000 11.9600 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2359 -3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2528 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7011 -5.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2273 -2.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2869 -4.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7352 -5.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 -3.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4620 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -7.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -6.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -6.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0281 -5.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -7.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.0235 -5.0517 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 5.6962 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 34 1 0 0 0 0 18 28 1 0 0 0 0 18 34 1 0 0 0 0 19 29 1 0 0 0 0 19 35 1 0 0 0 0 20 30 1 0 0 0 0 20 35 1 0 0 0 0 21 31 1 0 0 0 0 21 36 1 0 0 0 0 22 32 1 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 33 1 0 0 0 0 25 33 1 0 0 0 0 26 17 1 6 0 0 0 26 36 1 0 0 0 0 27 50 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 30 42 1 0 0 0 0 31 43 2 0 0 0 0 31 44 1 0 0 0 0 32 45 2 0 0 0 0 32 46 1 0 0 0 0 38 53 1 0 0 0 0 40 54 1 0 0 0 0 42 55 1 0 0 0 0 44 56 1 0 0 0 0 46 57 1 0 0 0 0 47 51 1 0 0 0 0 47 58 1 0 0 0 0 48 51 2 0 0 0 0 49 51 1 0 0 0 0 50 51 1 0 0 0 0 M CHG 1 52 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	737.26
ALogP	-3.2912
MLogP	3.11
XLogP	4.053
HDA	17
HBD	6
Rotatable Bonds	29
TPSA	261.79
RO5 Violation	3