NPASS drugs

Drug Information

Drug ID:	NPD7625
Drug Name:	UNBS-1450
Molecular Formula:	C31H43NO9S
Canonical SMILES:	OC[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N1)O)C
Standard InCHI:	InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1
Standard InCHIKey:	GRINEMOQBRCRRY-DJHKYUSNSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7625

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	97
0.1-0.2	802
0.2-0.3	3361
0.3-0.4	11121
0.4-0.5	8999
0.5-0.6	4581
0.6-0.7	1742
0.7-0.8	182
0.8-0.85	3
0.85-0.9	2
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
High Similarity	0.8986	NPC163365
High Similarity	0.8966	NPC473208
Intermediate Similarity	0.8125	NPC470094
Intermediate Similarity	0.8089	NPC473040
Intermediate Similarity	0.8	NPC329905
Intermediate Similarity	0.7941	NPC475136
Intermediate Similarity	0.7941	NPC474466
Intermediate Similarity	0.7868	NPC292467
Intermediate Similarity	0.7868	NPC32177
Intermediate Similarity	0.7868	NPC55532
Intermediate Similarity	0.7868	NPC469756
Intermediate Similarity	0.7868	NPC236973
Intermediate Similarity	0.7868	NPC30483
Intermediate Similarity	0.7868	NPC470897
Intermediate Similarity	0.7852	NPC152615
Intermediate Similarity	0.781	NPC475556
Intermediate Similarity	0.781	NPC475629
Intermediate Similarity	0.781	NPC72260
Intermediate Similarity	0.7778	NPC199428
Intermediate Similarity	0.7778	NPC310341
Intermediate Similarity	0.7778	NPC99620
Intermediate Similarity	0.7778	NPC5311
Intermediate Similarity	0.7778	NPC193382
Intermediate Similarity	0.7754	NPC474908
Intermediate Similarity	0.7754	NPC231518
Intermediate Similarity	0.7754	NPC40749
Intermediate Similarity	0.7754	NPC475590
Intermediate Similarity	0.7754	NPC120390
Intermediate Similarity	0.7754	NPC173555
Intermediate Similarity	0.7754	NPC475219
Intermediate Similarity	0.7754	NPC314535
Intermediate Similarity	0.7754	NPC475419
Intermediate Similarity	0.7721	NPC473852
Intermediate Similarity	0.7721	NPC27507
Intermediate Similarity	0.7721	NPC474418
Intermediate Similarity	0.7721	NPC34390
Intermediate Similarity	0.7721	NPC87250
Intermediate Similarity	0.7721	NPC93883
Intermediate Similarity	0.7721	NPC471351
Intermediate Similarity	0.7721	NPC243196
Intermediate Similarity	0.7721	NPC77319
Intermediate Similarity	0.7721	NPC309034
Intermediate Similarity	0.7721	NPC84987
Intermediate Similarity	0.7721	NPC99728
Intermediate Similarity	0.7721	NPC157376
Intermediate Similarity	0.7721	NPC158344
Intermediate Similarity	0.7721	NPC471353
Intermediate Similarity	0.7721	NPC196429
Intermediate Similarity	0.7721	NPC471354
Intermediate Similarity	0.7721	NPC244402
Intermediate Similarity	0.7721	NPC471355
Intermediate Similarity	0.7721	NPC142066
Intermediate Similarity	0.7721	NPC50305
Intermediate Similarity	0.7704	NPC84949
Intermediate Similarity	0.7704	NPC31354
Intermediate Similarity	0.7704	NPC69576
Intermediate Similarity	0.7704	NPC471633
Intermediate Similarity	0.7698	NPC264336
Intermediate Similarity	0.7698	NPC474423
Intermediate Similarity	0.7698	NPC74259
Intermediate Similarity	0.7698	NPC193893
Intermediate Similarity	0.7664	NPC83287
Intermediate Similarity	0.7664	NPC218093
Intermediate Similarity	0.7643	NPC308262
Intermediate Similarity	0.7643	NPC208193
Intermediate Similarity	0.7643	NPC117445
Intermediate Similarity	0.7609	NPC44899
Intermediate Similarity	0.7609	NPC5883
Intermediate Similarity	0.7609	NPC304260
Intermediate Similarity	0.7609	NPC29639
Intermediate Similarity	0.7609	NPC81222
Intermediate Similarity	0.7609	NPC291820
Intermediate Similarity	0.7591	NPC203862
Intermediate Similarity	0.7591	NPC290693
Intermediate Similarity	0.7554	NPC107607
Intermediate Similarity	0.7483	NPC240070
Intermediate Similarity	0.7483	NPC329784
Intermediate Similarity	0.7448	NPC16569
Intermediate Similarity	0.7448	NPC159338
Intermediate Similarity	0.7448	NPC253456
Intermediate Similarity	0.7447	NPC115349
Intermediate Similarity	0.7397	NPC93416
Intermediate Similarity	0.7397	NPC19124
Intermediate Similarity	0.7397	NPC42670
Intermediate Similarity	0.7394	NPC27363
Intermediate Similarity	0.7379	NPC140092
Intermediate Similarity	0.7379	NPC91
Intermediate Similarity	0.7379	NPC329986
Intermediate Similarity	0.7379	NPC232785
Intermediate Similarity	0.7379	NPC125077
Intermediate Similarity	0.7379	NPC188234
Intermediate Similarity	0.7379	NPC276838
Intermediate Similarity	0.7347	NPC476221
Intermediate Similarity	0.7347	NPC477709
Intermediate Similarity	0.7347	NPC225385
Intermediate Similarity	0.7347	NPC298783
Intermediate Similarity	0.7347	NPC104585
Intermediate Similarity	0.7347	NPC157817
Intermediate Similarity	0.7305	NPC135369
Intermediate Similarity	0.7292	NPC469750
Intermediate Similarity	0.7292	NPC250556
Intermediate Similarity	0.7241	NPC471356
Intermediate Similarity	0.7241	NPC146456
Intermediate Similarity	0.7241	NPC471357
Intermediate Similarity	0.7241	NPC179412
Intermediate Similarity	0.7241	NPC117702
Intermediate Similarity	0.7241	NPC469757
Intermediate Similarity	0.7234	NPC268326
Intermediate Similarity	0.7234	NPC153085
Intermediate Similarity	0.723	NPC142756
Intermediate Similarity	0.723	NPC247190
Intermediate Similarity	0.723	NPC116075
Intermediate Similarity	0.723	NPC146857
Intermediate Similarity	0.723	NPC32793
Intermediate Similarity	0.723	NPC469749
Intermediate Similarity	0.7214	NPC100048
Intermediate Similarity	0.7214	NPC476690
Intermediate Similarity	0.7206	NPC296761
Intermediate Similarity	0.7206	NPC154085
Intermediate Similarity	0.7206	NPC51925
Intermediate Similarity	0.7206	NPC475030
Intermediate Similarity	0.7206	NPC43976
Intermediate Similarity	0.7206	NPC125361
Intermediate Similarity	0.7183	NPC470312
Intermediate Similarity	0.7181	NPC329636
Intermediate Similarity	0.7179	NPC61717
Intermediate Similarity	0.7179	NPC244380
Intermediate Similarity	0.7163	NPC10366
Intermediate Similarity	0.7143	NPC471359
Intermediate Similarity	0.7143	NPC180079
Intermediate Similarity	0.7143	NPC6108
Intermediate Similarity	0.7143	NPC471358
Intermediate Similarity	0.7143	NPC17896
Intermediate Similarity	0.7143	NPC70542
Intermediate Similarity	0.7143	NPC471360
Intermediate Similarity	0.7143	NPC9499
Intermediate Similarity	0.7143	NPC469751
Intermediate Similarity	0.7143	NPC469752
Intermediate Similarity	0.7143	NPC251866
Intermediate Similarity	0.7143	NPC469755
Intermediate Similarity	0.7143	NPC86159
Intermediate Similarity	0.7143	NPC284406
Intermediate Similarity	0.7143	NPC473549
Intermediate Similarity	0.7143	NPC89514
Intermediate Similarity	0.7143	NPC471361
Intermediate Similarity	0.7143	NPC469753
Intermediate Similarity	0.7143	NPC219085
Intermediate Similarity	0.7143	NPC469754
Intermediate Similarity	0.7143	NPC10823
Intermediate Similarity	0.7143	NPC471352
Intermediate Similarity	0.7143	NPC197707
Intermediate Similarity	0.7133	NPC194716
Intermediate Similarity	0.7133	NPC171619
Intermediate Similarity	0.7132	NPC472988
Intermediate Similarity	0.7132	NPC38217
Intermediate Similarity	0.7122	NPC144068
Intermediate Similarity	0.7111	NPC186668
Intermediate Similarity	0.7101	NPC114188
Intermediate Similarity	0.7101	NPC65167
Intermediate Similarity	0.7092	NPC20979
Intermediate Similarity	0.709	NPC281378
Intermediate Similarity	0.709	NPC472821
Intermediate Similarity	0.7086	NPC59288
Intermediate Similarity	0.7086	NPC329675
Intermediate Similarity	0.7083	NPC43842
Intermediate Similarity	0.7075	NPC311534
Intermediate Similarity	0.7063	NPC475527
Intermediate Similarity	0.7063	NPC265699
Intermediate Similarity	0.7059	NPC234160
Intermediate Similarity	0.7055	NPC179261
Intermediate Similarity	0.7051	NPC214821
Intermediate Similarity	0.7051	NPC298067
Intermediate Similarity	0.7042	NPC160888
Intermediate Similarity	0.7042	NPC475403
Intermediate Similarity	0.7034	NPC202261
Intermediate Similarity	0.7034	NPC295133
Intermediate Similarity	0.7034	NPC106589
Intermediate Similarity	0.7034	NPC257207
Intermediate Similarity	0.7021	NPC207637
Intermediate Similarity	0.7019	NPC187497
Intermediate Similarity	0.7019	NPC100612
Intermediate Similarity	0.7019	NPC174336
Intermediate Similarity	0.7019	NPC475599
Intermediate Similarity	0.7019	NPC113620
Intermediate Similarity	0.7	NPC73829
Intermediate Similarity	0.7	NPC88668
Intermediate Similarity	0.7	NPC119794
Remote Similarity	0.6993	NPC229962
Remote Similarity	0.6993	NPC195560
Remote Similarity	0.6993	NPC473633
Remote Similarity	0.6993	NPC470914
Remote Similarity	0.6993	NPC476085
Remote Similarity	0.6987	NPC141669
Remote Similarity	0.6985	NPC473199
Remote Similarity	0.6981	NPC36463
Remote Similarity	0.6981	NPC298005
Remote Similarity	0.6978	NPC472987
Remote Similarity	0.6978	NPC473021
Remote Similarity	0.6966	NPC471082
Remote Similarity	0.6963	NPC160583

Drug Structure

NPD7625 OpenBabel08211712022D 46 53 0 0 1 0 0 0 0 0999 V2000 -3.2380 -1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 4.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 2.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8117 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0101 4.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6039 2.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6039 3.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2371 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2079 3.7047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8017 2.3149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4062 4.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 -1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 -0.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7019 -2.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -3.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 2.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 4.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -2.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.9263 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 0.0748 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 5.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 27 1 0 0 0 0 8 29 1 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 33 1 0 0 0 0 16 1 1 1 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 28 1 6 0 0 0 19 27 1 6 0 0 0 20 21 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 1 0 0 0 22 10 1 6 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 12 1 1 0 0 0 23 41 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 35 2 0 0 0 0 25 38 1 0 0 0 0 26 31 1 1 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 6 0 0 0 28 15 1 6 0 0 0 29 36 1 6 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 31 37 1 6 0 0 0 31 41 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002751
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	605.27
ALogP	-1.1556
MLogP	3.66
XLogP	1.563
HDA	10
HBD	4
Rotatable Bonds	8
TPSA	172.57
RO5 Violation	0