NPASS drugs

Drug Information

Drug ID:	NPD8450
Drug Name:	SBP-002 (intravenous, cancer), Solbec
Molecular Formula:	C45H73NO16
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Standard InCHIKey:	QCTMYNGDIBTNSK-XEAAVONHSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8450

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	93
0.1-0.2	731
0.2-0.3	3772
0.3-0.4	12609
0.4-0.5	8455
0.5-0.6	3562
0.6-0.7	1328
0.7-0.8	273
0.8-0.85	57
0.85-0.9	3
0.9-0.95	1
0.95-1	6

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	NPC150057
High Similarity	1.0	NPC147753
High Similarity	0.9918	NPC122819
High Similarity	0.9836	NPC15249
High Similarity	0.9836	NPC25455
High Similarity	0.9683	NPC287885
High Similarity	0.9187	NPC296686
High Similarity	0.8661	NPC94881
High Similarity	0.8661	NPC265275
High Similarity	0.8661	NPC48886
Intermediate Similarity	0.8358	NPC297058
Intermediate Similarity	0.8197	NPC46190
Intermediate Similarity	0.8197	NPC224098
Intermediate Similarity	0.8197	NPC147835
Intermediate Similarity	0.8197	NPC475550
Intermediate Similarity	0.8197	NPC85001
Intermediate Similarity	0.8197	NPC150372
Intermediate Similarity	0.8197	NPC232054
Intermediate Similarity	0.8197	NPC171073
Intermediate Similarity	0.8197	NPC6806
Intermediate Similarity	0.8197	NPC477809
Intermediate Similarity	0.8197	NPC95051
Intermediate Similarity	0.8197	NPC300557
Intermediate Similarity	0.8197	NPC309278
Intermediate Similarity	0.8197	NPC248746
Intermediate Similarity	0.8197	NPC218571
Intermediate Similarity	0.8197	NPC249265
Intermediate Similarity	0.8197	NPC194207
Intermediate Similarity	0.8197	NPC95920
Intermediate Similarity	0.8197	NPC470433
Intermediate Similarity	0.8197	NPC475333
Intermediate Similarity	0.8197	NPC22779
Intermediate Similarity	0.8197	NPC84956
Intermediate Similarity	0.8197	NPC102016
Intermediate Similarity	0.8197	NPC253645
Intermediate Similarity	0.8197	NPC244086
Intermediate Similarity	0.8197	NPC73243
Intermediate Similarity	0.8197	NPC208383
Intermediate Similarity	0.813	NPC23808
Intermediate Similarity	0.813	NPC222202
Intermediate Similarity	0.813	NPC87998
Intermediate Similarity	0.813	NPC477811
Intermediate Similarity	0.813	NPC269297
Intermediate Similarity	0.813	NPC224314
Intermediate Similarity	0.8115	NPC98696
Intermediate Similarity	0.8065	NPC477028
Intermediate Similarity	0.8065	NPC475247
Intermediate Similarity	0.8065	NPC294129
Intermediate Similarity	0.8065	NPC477032
Intermediate Similarity	0.8065	NPC476547
Intermediate Similarity	0.8065	NPC124677
Intermediate Similarity	0.8065	NPC13193
Intermediate Similarity	0.8033	NPC14704
Intermediate Similarity	0.8033	NPC230507
Intermediate Similarity	0.8033	NPC470432
Intermediate Similarity	0.8033	NPC305423
Intermediate Similarity	0.8033	NPC283829
Intermediate Similarity	0.8033	NPC113044
Intermediate Similarity	0.8033	NPC161676
Intermediate Similarity	0.8033	NPC94272
Intermediate Similarity	0.8	NPC244431
Intermediate Similarity	0.8	NPC31896
Intermediate Similarity	0.8	NPC210569
Intermediate Similarity	0.8	NPC42171
Intermediate Similarity	0.8	NPC32361
Intermediate Similarity	0.8	NPC262050
Intermediate Similarity	0.8	NPC263359
Intermediate Similarity	0.7984	NPC247037
Intermediate Similarity	0.7951	NPC181845
Intermediate Similarity	0.7937	NPC79900
Intermediate Similarity	0.7903	NPC42482
Intermediate Similarity	0.7903	NPC475670
Intermediate Similarity	0.7903	NPC477026
Intermediate Similarity	0.7903	NPC40440
Intermediate Similarity	0.7903	NPC477027
Intermediate Similarity	0.7903	NPC306131
Intermediate Similarity	0.7903	NPC70204
Intermediate Similarity	0.7874	NPC167183
Intermediate Similarity	0.7874	NPC32707
Intermediate Similarity	0.7874	NPC477810
Intermediate Similarity	0.7874	NPC11548
Intermediate Similarity	0.7874	NPC477808
Intermediate Similarity	0.7857	NPC308140
Intermediate Similarity	0.7857	NPC254255
Intermediate Similarity	0.784	NPC141433
Intermediate Similarity	0.7823	NPC476538
Intermediate Similarity	0.7823	NPC476539
Intermediate Similarity	0.7823	NPC476541
Intermediate Similarity	0.7823	NPC476540
Intermediate Similarity	0.7812	NPC477029
Intermediate Similarity	0.7812	NPC63609
Intermediate Similarity	0.7812	NPC477030
Intermediate Similarity	0.7812	NPC477031
Intermediate Similarity	0.7795	NPC476546
Intermediate Similarity	0.7778	NPC197231
Intermediate Similarity	0.7752	NPC477807
Intermediate Similarity	0.7734	NPC208832
Intermediate Similarity	0.7717	NPC112274
Intermediate Similarity	0.7717	NPC19888
Intermediate Similarity	0.7661	NPC242748
Intermediate Similarity	0.7661	NPC474569
Intermediate Similarity	0.7661	NPC473476
Intermediate Similarity	0.7661	NPC309448
Intermediate Similarity	0.7661	NPC473923
Intermediate Similarity	0.7656	NPC476693
Intermediate Similarity	0.7656	NPC469348
Intermediate Similarity	0.7656	NPC307642
Intermediate Similarity	0.7656	NPC469347
Intermediate Similarity	0.7656	NPC51154
Intermediate Similarity	0.7638	NPC13190
Intermediate Similarity	0.7638	NPC470748
Intermediate Similarity	0.7634	NPC229962
Intermediate Similarity	0.7634	NPC195560
Intermediate Similarity	0.7619	NPC302057
Intermediate Similarity	0.76	NPC190395
Intermediate Similarity	0.76	NPC226642
Intermediate Similarity	0.7581	NPC212874
Intermediate Similarity	0.7576	NPC207243
Intermediate Similarity	0.7576	NPC50689
Intermediate Similarity	0.7576	NPC198325
Intermediate Similarity	0.7576	NPC233391
Intermediate Similarity	0.7561	NPC272015
Intermediate Similarity	0.7561	NPC176012
Intermediate Similarity	0.7557	NPC475357
Intermediate Similarity	0.754	NPC220427
Intermediate Similarity	0.754	NPC295980
Intermediate Similarity	0.7538	NPC148965
Intermediate Similarity	0.752	NPC26798
Intermediate Similarity	0.7519	NPC476545
Intermediate Similarity	0.7519	NPC476543
Intermediate Similarity	0.7519	NPC249553
Intermediate Similarity	0.7519	NPC476544
Intermediate Similarity	0.7519	NPC182900
Intermediate Similarity	0.7519	NPC476671
Intermediate Similarity	0.75	NPC473633
Intermediate Similarity	0.75	NPC476085
Intermediate Similarity	0.7481	NPC20979
Intermediate Similarity	0.748	NPC476835
Intermediate Similarity	0.7463	NPC169816
Intermediate Similarity	0.7463	NPC15918
Intermediate Similarity	0.7463	NPC94072
Intermediate Similarity	0.7463	NPC43842
Intermediate Similarity	0.7463	NPC469943
Intermediate Similarity	0.7463	NPC305771
Intermediate Similarity	0.746	NPC208650
Intermediate Similarity	0.746	NPC63368
Intermediate Similarity	0.746	NPC473469
Intermediate Similarity	0.746	NPC14946
Intermediate Similarity	0.744	NPC187400
Intermediate Similarity	0.744	NPC470885
Intermediate Similarity	0.744	NPC221562
Intermediate Similarity	0.7424	NPC475403
Intermediate Similarity	0.7424	NPC10366
Intermediate Similarity	0.7424	NPC160888
Intermediate Similarity	0.7424	NPC476691
Intermediate Similarity	0.7424	NPC476692
Intermediate Similarity	0.7407	NPC106589
Intermediate Similarity	0.7407	NPC257207
Intermediate Similarity	0.7407	NPC202261
Intermediate Similarity	0.7407	NPC295133
Intermediate Similarity	0.7407	NPC256983
Intermediate Similarity	0.7402	NPC125324
Intermediate Similarity	0.7402	NPC159005
Intermediate Similarity	0.7402	NPC246124
Intermediate Similarity	0.7402	NPC7213
Intermediate Similarity	0.7402	NPC180183
Intermediate Similarity	0.7402	NPC51172
Intermediate Similarity	0.7402	NPC49032
Intermediate Similarity	0.7402	NPC6931
Intermediate Similarity	0.7402	NPC128123
Intermediate Similarity	0.7398	NPC282669
Intermediate Similarity	0.7385	NPC144068
Intermediate Similarity	0.7381	NPC208594
Intermediate Similarity	0.7381	NPC269627
Intermediate Similarity	0.7381	NPC160816
Intermediate Similarity	0.7381	NPC69737
Intermediate Similarity	0.7381	NPC208477
Intermediate Similarity	0.7381	NPC152584
Intermediate Similarity	0.7381	NPC127801
Intermediate Similarity	0.7381	NPC194842
Intermediate Similarity	0.7377	NPC243728
Intermediate Similarity	0.7377	NPC473890
Intermediate Similarity	0.7368	NPC161738
Intermediate Similarity	0.7364	NPC92710
Intermediate Similarity	0.7364	NPC114188
Intermediate Similarity	0.7348	NPC100048
Intermediate Similarity	0.7348	NPC476690
Intermediate Similarity	0.7344	NPC157530
Intermediate Similarity	0.7344	NPC14630
Intermediate Similarity	0.7344	NPC151134
Intermediate Similarity	0.7344	NPC250089
Intermediate Similarity	0.7333	NPC478138
Intermediate Similarity	0.7323	NPC181467
Intermediate Similarity	0.7317	NPC158088
Intermediate Similarity	0.7313	NPC473566
Intermediate Similarity	0.7313	NPC475358
Intermediate Similarity	0.7302	NPC475365
Intermediate Similarity	0.7292	NPC302276
Intermediate Similarity	0.7287	NPC470867
Intermediate Similarity	0.728	NPC288694

Drug Structure

NPD8450 OpenBabel08211713022D 72 80 0 0 1 0 0 0 0 0999 V2000 1.4969 9.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 5.6414 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 -0.7731 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 3.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 8.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 5.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -6.1334 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 0.9969 8.4949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4036 5.8493 0.0000 C 0 0 1 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 -2.7621 1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -0.3657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9487 3.1839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3609 2.3749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5419 4.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2055 5.6802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9456 -5.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3395 5.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9401 -5.1153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3469 -4.2017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7591 -3.3927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7646 -3.4973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7676 1.4614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5474 4.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0031 6.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9969 6.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -6.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -5.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 3.3414 -4.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -4.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 6.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 5.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -7.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -6.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 45 1 1 0 0 0 21 3 1 1 0 0 0 21 31 1 0 0 0 0 21 56 1 0 0 0 0 22 43 1 0 0 0 0 23 57 1 6 0 0 0 24 7 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 6 0 0 0 26 44 1 6 0 0 0 27 15 1 6 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 17 1 1 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 18 1 6 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 44 1 6 0 0 0 31 34 1 0 0 0 0 31 49 1 6 0 0 0 32 35 1 0 0 0 0 32 50 1 6 0 0 0 33 38 1 0 0 0 0 33 51 1 6 0 0 0 34 36 1 0 0 0 0 34 52 1 1 0 0 0 35 37 1 0 0 0 0 35 53 1 1 0 0 0 36 40 1 0 0 0 0 36 54 1 1 0 0 0 37 41 1 0 0 0 0 37 55 1 6 0 0 0 38 39 1 0 0 0 0 38 60 1 6 0 0 0 39 42 1 0 0 0 0 39 61 1 1 0 0 0 40 56 1 0 0 0 0 40 61 1 6 0 0 0 41 58 1 0 0 0 0 41 60 1 1 0 0 0 42 57 1 6 0 0 0 42 59 1 0 0 0 0 43 4 1 6 0 0 0 44 5 1 6 0 0 0 45 13 1 6 0 0 0 45 46 1 0 0 0 0 45 62 1 0 0 0 0 46 63 1 0 0 0 0 47 64 1 0 0 0 0 48 65 1 0 0 0 0 49 66 1 0 0 0 0 50 67 1 0 0 0 0 51 68 1 0 0 0 0 52 69 1 0 0 0 0 53 70 1 0 0 0 0 54 71 1 0 0 0 0 55 72 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	883.49
ALogP	-4.7299
MLogP	4.54
XLogP	2.366
HDA	17
HBD	10
Rotatable Bonds	22
TPSA	258.71
RO5 Violation	2