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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	95397
0.1-0.2	98326
0.2-0.3	14440
0.3-0.4	2533
0.4-0.5	597
0.5-0.6	66
0.6-0.7	80
0.7-0.8	28
0.8-0.85	10
0.85-0.9	5
0.9-0.95	2
0.95-1	9

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC150057
High Similarity	1.0	NPC309080
High Similarity	1.0	NPC110990
High Similarity	1.0	NPC147753
High Similarity	1.0	NPC247921
High Similarity	1.0	NPC139936
High Similarity	1.0	NPC232469
High Similarity	1.0	NPC132787
High Similarity	1.0	NPC548350
High Similarity	0.9271	NPC536075
High Similarity	0.9091	NPC227682
High Similarity	0.898	NPC501138
High Similarity	0.898	NPC557988
High Similarity	0.8571	NPC270674
High Similarity	0.8571	NPC518742
High Similarity	0.8571	NPC559655
Intermediate Similarity	0.8283	NPC4238
Intermediate Similarity	0.8229	NPC277431
Intermediate Similarity	0.8229	NPC186040
Intermediate Similarity	0.8229	NPC87705
Intermediate Similarity	0.8173	NPC322561
Intermediate Similarity	0.8173	NPC559579
Intermediate Similarity	0.8039	NPC67575
Intermediate Similarity	0.8022	NPC13792
Intermediate Similarity	0.8022	NPC485607
Intermediate Similarity	0.8022	NPC592223
Intermediate Similarity	0.798	NPC122819
Intermediate Similarity	0.798	NPC124308
Intermediate Similarity	0.798	NPC186528
Intermediate Similarity	0.798	NPC232572
Intermediate Similarity	0.798	NPC292499
Intermediate Similarity	0.798	NPC504395
Intermediate Similarity	0.798	NPC517669
Intermediate Similarity	0.798	NPC538276
Intermediate Similarity	0.798	NPC585480
Intermediate Similarity	0.798	NPC602949
Intermediate Similarity	0.7921	NPC127489
Intermediate Similarity	0.7917	NPC15249
Intermediate Similarity	0.7917	NPC245086
Intermediate Similarity	0.7917	NPC16983
Intermediate Similarity	0.7917	NPC25455
Intermediate Similarity	0.7917	NPC183531
Intermediate Similarity	0.7917	NPC88369
Intermediate Similarity	0.7917	NPC552763
Intermediate Similarity	0.781	NPC500919
Intermediate Similarity	0.7745	NPC50528
Intermediate Similarity	0.7732	NPC284122
Intermediate Similarity	0.7732	NPC190954
Intermediate Similarity	0.76	NPC583977
Intermediate Similarity	0.7524	NPC70119
Intermediate Similarity	0.7228	NPC95394
Intermediate Similarity	0.7182	NPC287885
Intermediate Similarity	0.7091	NPC520336
Intermediate Similarity	0.7091	NPC536695
Remote Similarity	0.6916	NPC72194
Remote Similarity	0.6916	NPC58340
Remote Similarity	0.6916	NPC297213
Remote Similarity	0.6916	NPC14963
Remote Similarity	0.6916	NPC299227
Remote Similarity	0.6916	NPC94250
Remote Similarity	0.6916	NPC102016
Remote Similarity	0.6916	NPC95051
Remote Similarity	0.6916	NPC524077
Remote Similarity	0.6916	NPC530613
Remote Similarity	0.6916	NPC556188
Remote Similarity	0.6916	NPC590699
Remote Similarity	0.6887	NPC300557
Remote Similarity	0.6887	NPC7308
Remote Similarity	0.6887	NPC551821
Remote Similarity	0.6827	NPC68589
Remote Similarity	0.6822	NPC205597
Remote Similarity	0.6822	NPC171764
Remote Similarity	0.6698	NPC44400
Remote Similarity	0.6698	NPC158823
Remote Similarity	0.6698	NPC9824
Remote Similarity	0.6698	NPC176224
Remote Similarity	0.6698	NPC602423
Remote Similarity	0.6697	NPC136088
Remote Similarity	0.6636	NPC536320
Remote Similarity	0.6633	NPC118900
Remote Similarity	0.6633	NPC589992
Remote Similarity	0.6607	NPC218571
Remote Similarity	0.6607	NPC487615
Remote Similarity	0.6607	NPC161524
Remote Similarity	0.6577	NPC156694
Remote Similarity	0.6577	NPC163263
Remote Similarity	0.6577	NPC309278
Remote Similarity	0.6577	NPC531632
Remote Similarity	0.6549	NPC226292
Remote Similarity	0.6549	NPC131052
Remote Similarity	0.6545	NPC545481
Remote Similarity	0.6518	NPC197984
Remote Similarity	0.6518	NPC140592
Remote Similarity	0.6518	NPC64769
Remote Similarity	0.6518	NPC236781
Remote Similarity	0.6518	NPC102060
Remote Similarity	0.6486	NPC32795
Remote Similarity	0.6486	NPC490122
Remote Similarity	0.6486	NPC213110
Remote Similarity	0.6486	NPC524811
Remote Similarity	0.646	NPC256858
Remote Similarity	0.6455	NPC80248
Remote Similarity	0.6435	NPC562185
Remote Similarity	0.6396	NPC49814
Remote Similarity	0.633	NPC279585
Remote Similarity	0.6293	NPC244469
Remote Similarity	0.6293	NPC47529
Remote Similarity	0.6293	NPC532734
Remote Similarity	0.6283	NPC192206
Remote Similarity	0.6283	NPC76863
Remote Similarity	0.6283	NPC118754
Remote Similarity	0.6283	NPC497637
Remote Similarity	0.625	NPC250415
Remote Similarity	0.625	NPC141425
Remote Similarity	0.6239	NPC103935
Remote Similarity	0.6239	NPC120773
Remote Similarity	0.6239	NPC283877
Remote Similarity	0.6228	NPC222718
Remote Similarity	0.6228	NPC49343
Remote Similarity	0.6228	NPC528936
Remote Similarity	0.6207	NPC282489
Remote Similarity	0.6207	NPC44563
Remote Similarity	0.6174	NPC567256
Remote Similarity	0.6126	NPC48886
Remote Similarity	0.6126	NPC88186
Remote Similarity	0.6126	NPC94881
Remote Similarity	0.6126	NPC186313
Remote Similarity	0.6126	NPC535189
Remote Similarity	0.6121	NPC240451
Remote Similarity	0.6071	NPC173016
Remote Similarity	0.6019	NPC71093
Remote Similarity	0.6019	NPC568399
Remote Similarity	0.6019	NPC574889
Remote Similarity	0.6016	NPC51301
Remote Similarity	0.5984	NPC67441
Remote Similarity	0.5984	NPC111701
Remote Similarity	0.5926	NPC118685
Remote Similarity	0.5926	NPC94272
Remote Similarity	0.5905	NPC195388
Remote Similarity	0.5882	NPC141516
Remote Similarity	0.5877	NPC513922
Remote Similarity	0.5833	NPC485606
Remote Similarity	0.5804	NPC215372
Remote Similarity	0.5798	NPC135252
Remote Similarity	0.5798	NPC179144
Remote Similarity	0.5798	NPC477811
Remote Similarity	0.578	NPC549533
Remote Similarity	0.5776	NPC214283
Remote Similarity	0.5776	NPC513380
Remote Similarity	0.5776	NPC524072
Remote Similarity	0.576	NPC307520
Remote Similarity	0.5739	NPC73243
Remote Similarity	0.5739	NPC244086
Remote Similarity	0.5739	NPC84956
Remote Similarity	0.5739	NPC165410
Remote Similarity	0.5739	NPC152857
Remote Similarity	0.5739	NPC256620
Remote Similarity	0.5739	NPC37852
Remote Similarity	0.5739	NPC61139
Remote Similarity	0.5739	NPC39591
Remote Similarity	0.5739	NPC528439
Remote Similarity	0.5739	NPC541395
Remote Similarity	0.5739	NPC568571
Remote Similarity	0.5739	NPC591539
Remote Similarity	0.5714	NPC116280
Remote Similarity	0.5714	NPC281255
Remote Similarity	0.5714	NPC98696
Remote Similarity	0.5714	NPC44321
Remote Similarity	0.5714	NPC45726
Remote Similarity	0.5714	NPC515009
Remote Similarity	0.5714	NPC579331
Remote Similarity	0.57	NPC505727
Remote Similarity	0.5678	NPC134703
Remote Similarity	0.5676	NPC50727
Remote Similarity	0.5664	NPC477032
Remote Similarity	0.5652	NPC480555
Remote Similarity	0.5652	NPC219520
Remote Similarity	0.5652	NPC150372
Remote Similarity	0.5652	NPC247044
Remote Similarity	0.5652	NPC93991
Remote Similarity	0.5652	NPC585255
Remote Similarity	0.5641	NPC247037
Remote Similarity	0.5641	NPC70230
Remote Similarity	0.5641	NPC305178
Remote Similarity	0.5641	NPC81485
Remote Similarity	0.5625	NPC294513
Remote Similarity	0.5625	NPC303534
Remote Similarity	0.5625	NPC90354
Remote Similarity	0.5625	NPC1285
Remote Similarity	0.5625	NPC147835
Remote Similarity	0.5625	NPC35530
Remote Similarity	0.5625	NPC253645
Remote Similarity	0.5625	NPC85001
Remote Similarity	0.5625	NPC95920
Remote Similarity	0.5625	NPC327436
Remote Similarity	0.5625	NPC1347
Remote Similarity	0.5625	NPC221568
Remote Similarity	0.5625	NPC201817
Remote Similarity	0.5625	NPC523843
Remote Similarity	0.5625	NPC531343

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	0
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