NPASS drugs

Drug Information

Drug ID:	NPD4759
Drug Name:
Molecular Formula:	C21H31N3O12S
Canonical SMILES:	O=NSC(C(C(=N[C@H]1[C@H](OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)O)N=C(O)C)(C)C
Standard InCHI:	InChI=1S/C21H31N3O12S/c1-9(25)22-18(21(6,7)37-24-31)19(30)23-15-17(34-12(4)28)16(33-11(3)27)14(8-32-10(2)26)36-20(15)35-13(5)29/h14-18,20H,8H2,1-7H3,(H,22,25)(H,23,30)/t14-,15-,16-,17-,18?,20-/m1/s1
Standard InCHIKey:	VISYVRBZWPNIOD-DYZQRANXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4759

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	53
0.1-0.2	3100
0.2-0.3	17333
0.3-0.4	8136
0.4-0.5	1801
0.5-0.6	382
0.6-0.7	73
0.7-0.8	9
0.8-0.85	3
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	0.8242	NPC208537
Intermediate Similarity	0.8242	NPC270005
Intermediate Similarity	0.8	NPC316807
Intermediate Similarity	0.7684	NPC470283
Intermediate Similarity	0.747	NPC327486
Intermediate Similarity	0.747	NPC223174
Intermediate Similarity	0.747	NPC327753
Intermediate Similarity	0.734	NPC470284
Intermediate Similarity	0.7283	NPC476523
Intermediate Similarity	0.7282	NPC475918
Intermediate Similarity	0.7079	NPC314968
Intermediate Similarity	0.7079	NPC314772
Remote Similarity	0.6893	NPC42320
Remote Similarity	0.6893	NPC188453
Remote Similarity	0.6804	NPC292345
Remote Similarity	0.6768	NPC328646
Remote Similarity	0.6739	NPC318258
Remote Similarity	0.6733	NPC330590
Remote Similarity	0.6609	NPC305261
Remote Similarity	0.6531	NPC470282
Remote Similarity	0.6495	NPC83839
Remote Similarity	0.6489	NPC471420
Remote Similarity	0.6452	NPC150557
Remote Similarity	0.6436	NPC475603
Remote Similarity	0.6436	NPC61894
Remote Similarity	0.6422	NPC59589
Remote Similarity	0.6346	NPC313821
Remote Similarity	0.6322	NPC322801
Remote Similarity	0.6322	NPC291650
Remote Similarity	0.6322	NPC129100
Remote Similarity	0.6292	NPC478256
Remote Similarity	0.6289	NPC145748
Remote Similarity	0.6289	NPC95478
Remote Similarity	0.6289	NPC155670
Remote Similarity	0.6263	NPC313552
Remote Similarity	0.625	NPC315969
Remote Similarity	0.6224	NPC125253
Remote Similarity	0.6224	NPC253975
Remote Similarity	0.6224	NPC227051
Remote Similarity	0.6224	NPC192025
Remote Similarity	0.6211	NPC70574
Remote Similarity	0.6211	NPC100204
Remote Similarity	0.6211	NPC83248
Remote Similarity	0.6204	NPC477198
Remote Similarity	0.62	NPC43850
Remote Similarity	0.62	NPC123746
Remote Similarity	0.62	NPC314408
Remote Similarity	0.62	NPC314007
Remote Similarity	0.62	NPC477060
Remote Similarity	0.62	NPC214376
Remote Similarity	0.6186	NPC263058
Remote Similarity	0.6186	NPC165119
Remote Similarity	0.6105	NPC98750
Remote Similarity	0.61	NPC306838
Remote Similarity	0.6087	NPC43219
Remote Similarity	0.6082	NPC271772
Remote Similarity	0.6082	NPC36927
Remote Similarity	0.6078	NPC176381
Remote Similarity	0.6078	NPC195969
Remote Similarity	0.6038	NPC189629
Remote Similarity	0.6022	NPC86064
Remote Similarity	0.6019	NPC206711
Remote Similarity	0.6019	NPC209047
Remote Similarity	0.6019	NPC242503
Remote Similarity	0.6019	NPC56298
Remote Similarity	0.6019	NPC255175
Remote Similarity	0.6019	NPC225978
Remote Similarity	0.6019	NPC139782
Remote Similarity	0.6019	NPC43074
Remote Similarity	0.6019	NPC471628
Remote Similarity	0.6019	NPC271207
Remote Similarity	0.6019	NPC74672
Remote Similarity	0.6	NPC192066
Remote Similarity	0.6	NPC262312
Remote Similarity	0.6	NPC474299
Remote Similarity	0.6	NPC17290
Remote Similarity	0.6	NPC473985
Remote Similarity	0.6	NPC35269
Remote Similarity	0.6	NPC70323
Remote Similarity	0.6	NPC3568
Remote Similarity	0.6	NPC28348
Remote Similarity	0.6	NPC475808
Remote Similarity	0.6	NPC474298
Remote Similarity	0.6	NPC23454
Remote Similarity	0.6	NPC256570
Remote Similarity	0.5978	NPC141325
Remote Similarity	0.5978	NPC474403
Remote Similarity	0.5962	NPC111567
Remote Similarity	0.5962	NPC309898
Remote Similarity	0.5962	NPC186840
Remote Similarity	0.5962	NPC473950
Remote Similarity	0.5962	NPC263545
Remote Similarity	0.5962	NPC473581
Remote Similarity	0.5962	NPC15851
Remote Similarity	0.5962	NPC282705
Remote Similarity	0.5962	NPC473604
Remote Similarity	0.5962	NPC182632
Remote Similarity	0.5962	NPC475125
Remote Similarity	0.5941	NPC477728
Remote Similarity	0.5938	NPC473984
Remote Similarity	0.5934	NPC476285
Remote Similarity	0.5934	NPC476291
Remote Similarity	0.5922	NPC477729
Remote Similarity	0.5914	NPC138435
Remote Similarity	0.5905	NPC315334
Remote Similarity	0.5888	NPC45313
Remote Similarity	0.5888	NPC8098
Remote Similarity	0.5888	NPC183449
Remote Similarity	0.5888	NPC197294
Remote Similarity	0.5872	NPC315036
Remote Similarity	0.5849	NPC282088
Remote Similarity	0.5849	NPC158445
Remote Similarity	0.5849	NPC54961
Remote Similarity	0.5849	NPC156782
Remote Similarity	0.5849	NPC157353
Remote Similarity	0.5826	NPC57436
Remote Similarity	0.5826	NPC121479
Remote Similarity	0.5824	NPC193280
Remote Similarity	0.5824	NPC314273
Remote Similarity	0.5789	NPC476130
Remote Similarity	0.5789	NPC476324
Remote Similarity	0.5773	NPC474833
Remote Similarity	0.5766	NPC314387
Remote Similarity	0.5766	NPC227622
Remote Similarity	0.5752	NPC201128
Remote Similarity	0.5745	NPC476248
Remote Similarity	0.5729	NPC472594
Remote Similarity	0.5714	NPC221148
Remote Similarity	0.5703	NPC475472
Remote Similarity	0.5698	NPC320032
Remote Similarity	0.5684	NPC472595
Remote Similarity	0.567	NPC316242
Remote Similarity	0.567	NPC37681
Remote Similarity	0.5667	NPC471760
Remote Similarity	0.5667	NPC12040
Remote Similarity	0.5667	NPC471761
Remote Similarity	0.5667	NPC190418
Remote Similarity	0.5667	NPC76881
Remote Similarity	0.5664	NPC74035
Remote Similarity	0.5659	NPC73829
Remote Similarity	0.5659	NPC119794
Remote Similarity	0.5657	NPC314466
Remote Similarity	0.5641	NPC29501
Remote Similarity	0.5638	NPC315897
Remote Similarity	0.5636	NPC474952
Remote Similarity	0.5632	NPC143326
Remote Similarity	0.563	NPC259586
Remote Similarity	0.5619	NPC39290
Remote Similarity	0.5619	NPC159369
Remote Similarity	0.5615	NPC76999
Remote Similarity	0.5615	NPC477072
Remote Similarity	0.5612	NPC478017
Remote Similarity	0.5612	NPC315131
Remote Similarity	0.5612	NPC315535

Drug Structure

NPD4759 OpenBabel08211705272D 39 39 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -3.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 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 -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 -3.4641 -2.0000 0.0000 C 0 0 3 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 -4.3301 -1.5000 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 -2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -0.8660 2.5000 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 -0.8660 -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 -2.5981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 32 1 0 0 0 0 9 22 2 3 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 10 32 1 0 0 0 0 11 27 2 0 0 0 0 11 33 1 0 0 0 0 12 28 2 0 0 0 0 12 34 1 0 0 0 0 13 29 2 0 0 0 0 13 35 1 0 0 0 0 14 8 1 1 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 6 0 0 0 16 17 1 0 0 0 0 16 33 1 6 0 0 0 17 34 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 3 0 0 0 19 30 1 0 0 0 0 20 35 1 1 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 24 31 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 30 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002339
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9893746
ChEBI
CAS Number

Drug Properties

Molecular Weight	549.16
ALogP	0.623
MLogP	2.01
XLogP	0.923
HDA	13
HBD	2
Rotatable Bonds	24
TPSA	234.34
RO5 Violation	2