NPASS drugs

Drug Information

Drug ID:	NPD3716
Drug Name:	SDZ-280-636
Molecular Formula:	C19H32N4O11
Canonical SMILES:	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=N[C@H](C(=N[C@@H](C(=N)O)CCC(=O)O)O)C)O)C)N=C(O)C
Standard InCHI:	InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1
Standard InCHIKey:	BSOQXXWZTUDTEL-QAQREVAFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3716

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	120
0.1-0.2	2804
0.2-0.3	16155
0.3-0.4	8871
0.4-0.5	2306
0.5-0.6	481
0.6-0.7	129
0.7-0.8	22
0.8-0.85	2
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	0.8261	NPC208537
Intermediate Similarity	0.8261	NPC270005
Intermediate Similarity	0.7816	NPC316807
Intermediate Similarity	0.7711	NPC223174
Intermediate Similarity	0.7711	NPC327753
Intermediate Similarity	0.7711	NPC327486
Intermediate Similarity	0.7553	NPC292345
Intermediate Similarity	0.7449	NPC330590
Intermediate Similarity	0.7426	NPC188453
Intermediate Similarity	0.7426	NPC42320
Intermediate Similarity	0.7419	NPC83839
Intermediate Similarity	0.7347	NPC470283
Intermediate Similarity	0.7308	NPC475918
Intermediate Similarity	0.7143	NPC318258
Intermediate Similarity	0.7143	NPC328646
Intermediate Similarity	0.7128	NPC476523
Intermediate Similarity	0.7128	NPC192025
Intermediate Similarity	0.7128	NPC253975
Intermediate Similarity	0.7128	NPC125253
Intermediate Similarity	0.7113	NPC477729
Intermediate Similarity	0.7021	NPC155670
Intermediate Similarity	0.7021	NPC95478
Intermediate Similarity	0.7021	NPC145748
Intermediate Similarity	0.701	NPC470284
Remote Similarity	0.6947	NPC227051
Remote Similarity	0.6941	NPC322801
Remote Similarity	0.6941	NPC291650
Remote Similarity	0.6941	NPC129100
Remote Similarity	0.6923	NPC314968
Remote Similarity	0.6923	NPC314772
Remote Similarity	0.6786	NPC259586
Remote Similarity	0.6735	NPC477060
Remote Similarity	0.6735	NPC123746
Remote Similarity	0.6735	NPC214376
Remote Similarity	0.6735	NPC314408
Remote Similarity	0.6735	NPC43850
Remote Similarity	0.6735	NPC314007
Remote Similarity	0.6726	NPC470621
Remote Similarity	0.6726	NPC222481
Remote Similarity	0.6702	NPC314466
Remote Similarity	0.6634	NPC475603
Remote Similarity	0.6634	NPC61894
Remote Similarity	0.6633	NPC313552
Remote Similarity	0.66	NPC195969
Remote Similarity	0.66	NPC176381
Remote Similarity	0.6566	NPC470282
Remote Similarity	0.6562	NPC263058
Remote Similarity	0.6556	NPC141325
Remote Similarity	0.6552	NPC477237
Remote Similarity	0.6526	NPC471420
Remote Similarity	0.6522	NPC476324
Remote Similarity	0.6522	NPC476130
Remote Similarity	0.6517	NPC476285
Remote Similarity	0.6517	NPC476291
Remote Similarity	0.6517	NPC478256
Remote Similarity	0.6496	NPC305261
Remote Similarity	0.6489	NPC473984
Remote Similarity	0.6484	NPC138435
Remote Similarity	0.6484	NPC476248
Remote Similarity	0.6465	NPC306838
Remote Similarity	0.6465	NPC477728
Remote Similarity	0.6458	NPC315969
Remote Similarity	0.6441	NPC477238
Remote Similarity	0.6421	NPC100204
Remote Similarity	0.6421	NPC70574
Remote Similarity	0.6421	NPC83248
Remote Similarity	0.6408	NPC315334
Remote Similarity	0.6404	NPC474299
Remote Similarity	0.6404	NPC473985
Remote Similarity	0.6404	NPC28348
Remote Similarity	0.6404	NPC193280
Remote Similarity	0.6404	NPC314273
Remote Similarity	0.6404	NPC474298
Remote Similarity	0.6404	NPC475808
Remote Similarity	0.6392	NPC165119
Remote Similarity	0.6383	NPC316242
Remote Similarity	0.6355	NPC315036
Remote Similarity	0.6333	NPC325750
Remote Similarity	0.6316	NPC315131
Remote Similarity	0.6316	NPC150557
Remote Similarity	0.6316	NPC478017
Remote Similarity	0.6316	NPC98750
Remote Similarity	0.6316	NPC315535
Remote Similarity	0.6306	NPC59589
Remote Similarity	0.6289	NPC271772
Remote Similarity	0.6289	NPC36927
Remote Similarity	0.6275	NPC159369
Remote Similarity	0.6275	NPC39290
Remote Similarity	0.6273	NPC92874
Remote Similarity	0.6273	NPC74035
Remote Similarity	0.6273	NPC62845
Remote Similarity	0.6273	NPC189854
Remote Similarity	0.6273	NPC322449
Remote Similarity	0.6273	NPC166242
Remote Similarity	0.625	NPC76881
Remote Similarity	0.625	NPC12040
Remote Similarity	0.6226	NPC160066
Remote Similarity	0.6216	NPC10897
Remote Similarity	0.6216	NPC201128
Remote Similarity	0.6216	NPC325900
Remote Similarity	0.6204	NPC56298
Remote Similarity	0.6204	NPC471628
Remote Similarity	0.6182	NPC239705
Remote Similarity	0.6182	NPC314413
Remote Similarity	0.6182	NPC221148
Remote Similarity	0.6182	NPC314398
Remote Similarity	0.6162	NPC320936
Remote Similarity	0.6154	NPC111567
Remote Similarity	0.6154	NPC473581
Remote Similarity	0.6154	NPC309898
Remote Similarity	0.6154	NPC15851
Remote Similarity	0.6154	NPC182632
Remote Similarity	0.6154	NPC282705
Remote Similarity	0.6154	NPC186840
Remote Similarity	0.6154	NPC263545
Remote Similarity	0.6154	NPC473604
Remote Similarity	0.6154	NPC473950
Remote Similarity	0.6154	NPC475125
Remote Similarity	0.6129	NPC43219
Remote Similarity	0.6111	NPC206601
Remote Similarity	0.6105	NPC472594
Remote Similarity	0.6092	NPC145627
Remote Similarity	0.6092	NPC327252
Remote Similarity	0.6091	NPC477198
Remote Similarity	0.6091	NPC227622
Remote Similarity	0.6064	NPC86064
Remote Similarity	0.6061	NPC477730
Remote Similarity	0.6058	NPC74672
Remote Similarity	0.6058	NPC209047
Remote Similarity	0.6058	NPC242503
Remote Similarity	0.6058	NPC43074
Remote Similarity	0.6058	NPC139782
Remote Similarity	0.6044	NPC250619
Remote Similarity	0.6044	NPC97736
Remote Similarity	0.6044	NPC50228
Remote Similarity	0.6038	NPC256570
Remote Similarity	0.6038	NPC156782
Remote Similarity	0.6038	NPC54961
Remote Similarity	0.6038	NPC157353
Remote Similarity	0.6038	NPC35269
Remote Similarity	0.6038	NPC70323
Remote Similarity	0.6038	NPC282088
Remote Similarity	0.6038	NPC3568
Remote Similarity	0.6038	NPC192066
Remote Similarity	0.6038	NPC17290
Remote Similarity	0.6038	NPC262312
Remote Similarity	0.6038	NPC23454
Remote Similarity	0.6038	NPC158445
Remote Similarity	0.6022	NPC55274
Remote Similarity	0.6022	NPC474403
Remote Similarity	0.6017	NPC313813
Remote Similarity	0.6	NPC121479
Remote Similarity	0.6	NPC57436
Remote Similarity	0.5984	NPC94319
Remote Similarity	0.5983	NPC471202
Remote Similarity	0.5983	NPC63191
Remote Similarity	0.5978	NPC241265
Remote Similarity	0.5978	NPC211428
Remote Similarity	0.5978	NPC285003
Remote Similarity	0.593	NPC321536
Remote Similarity	0.5926	NPC189629
Remote Similarity	0.5926	NPC8098
Remote Similarity	0.5926	NPC313821
Remote Similarity	0.5926	NPC197294
Remote Similarity	0.5926	NPC183449
Remote Similarity	0.5926	NPC45313
Remote Similarity	0.5909	NPC271207
Remote Similarity	0.5909	NPC225978
Remote Similarity	0.5909	NPC206711
Remote Similarity	0.5909	NPC255175
Remote Similarity	0.5895	NPC472595
Remote Similarity	0.5891	NPC318142
Remote Similarity	0.5877	NPC137453
Remote Similarity	0.5876	NPC37681
Remote Similarity	0.587	NPC126779
Remote Similarity	0.5862	NPC143722
Remote Similarity	0.5859	NPC475472
Remote Similarity	0.5851	NPC184550
Remote Similarity	0.5851	NPC185419
Remote Similarity	0.5843	NPC325773
Remote Similarity	0.5833	NPC322573
Remote Similarity	0.5818	NPC474952
Remote Similarity	0.5818	NPC475440
Remote Similarity	0.5816	NPC474833
Remote Similarity	0.5814	NPC73829
Remote Similarity	0.5814	NPC119794
Remote Similarity	0.5789	NPC206823
Remote Similarity	0.5789	NPC308096
Remote Similarity	0.5789	NPC291228
Remote Similarity	0.5789	NPC163812
Remote Similarity	0.5789	NPC39266
Remote Similarity	0.5789	NPC225748
Remote Similarity	0.5789	NPC169085
Remote Similarity	0.5789	NPC9763
Remote Similarity	0.5781	NPC313657
Remote Similarity	0.5778	NPC41429
Remote Similarity	0.5769	NPC477072
Remote Similarity	0.5769	NPC76999
Remote Similarity	0.5761	NPC32148
Remote Similarity	0.5761	NPC195165

Drug Structure

NPD3716 OpenBabel08211703112D 43 43 0 0 1 0 0 0 0 0999 V2000 5.1962 -4.0000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 4.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 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 6.0622 -5.5000 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 6.9282 -3.0000 0.0000 C 0 0 0 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 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 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 N 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 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 6.9282 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 2.5981 -1.5000 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 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 24 1 0 0 0 0 7 1 1 1 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 2 1 1 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 22 2 3 0 0 0 9 25 1 0 0 0 0 10 4 1 6 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 6 1 1 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 26 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 6 0 0 0 14 15 1 0 0 0 0 14 28 1 6 0 0 0 15 33 1 1 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 23 2 3 0 0 0 17 30 1 0 0 0 0 18 21 2 3 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005321
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.21
ALogP	-3.0372
MLogP	1.9
XLogP	-2.227
HDA	15
HBD	9
Rotatable Bonds	23
TPSA	258.3
RO5 Violation	3