NPASS drugs

Drug Information

Drug ID:	NPD4053
Drug Name:
Molecular Formula:	C20H24N6O7S
Canonical SMILES:	OC(=NC[C@@H](C(=O)O)NS(=O)(=O)c1c(C)noc1C)C[C@@H]1ON=C(C1)c1ccc(cc1)C(=N)N
Standard InCHI:	InChI=1S/C20H24N6O7S/c1-10-18(11(2)32-24-10)34(30,31)26-16(20(28)29)9-23-17(27)8-14-7-15(25-33-14)12-3-5-13(6-4-12)19(21)22/h3-6,14,16,26H,7-9H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)/t14-,16+/m1/s1
Standard InCHIKey:	XKFYFSNOQRUIAO-ZBFHGGJFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4053

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	174
0.1-0.2	1213
0.2-0.3	8297
0.3-0.4	9401
0.4-0.5	9774
0.5-0.6	2028
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6154	NPC264400
Remote Similarity	0.604	NPC189116
Remote Similarity	0.6009	NPC238242
Remote Similarity	0.5923	NPC473317
Remote Similarity	0.5897	NPC478141
Remote Similarity	0.5867	NPC259678
Remote Similarity	0.5859	NPC241392
Remote Similarity	0.5855	NPC316202
Remote Similarity	0.5851	NPC326966
Remote Similarity	0.5848	NPC317572
Remote Similarity	0.5847	NPC125597
Remote Similarity	0.5844	NPC74969
Remote Similarity	0.5837	NPC472284
Remote Similarity	0.5837	NPC306376
Remote Similarity	0.5833	NPC475196
Remote Similarity	0.583	NPC98864
Remote Similarity	0.5823	NPC24370
Remote Similarity	0.5823	NPC319232
Remote Similarity	0.582	NPC477590
Remote Similarity	0.582	NPC477586
Remote Similarity	0.582	NPC477585
Remote Similarity	0.582	NPC477588
Remote Similarity	0.5803	NPC197921
Remote Similarity	0.5802	NPC477589
Remote Similarity	0.5802	NPC477587
Remote Similarity	0.5795	NPC314287
Remote Similarity	0.5794	NPC320394
Remote Similarity	0.5773	NPC91953
Remote Similarity	0.5766	NPC248782
Remote Similarity	0.5756	NPC214142
Remote Similarity	0.575	NPC322135
Remote Similarity	0.5745	NPC325651
Remote Similarity	0.5744	NPC284888
Remote Similarity	0.5738	NPC28945
Remote Similarity	0.5733	NPC316297
Remote Similarity	0.5733	NPC314817
Remote Similarity	0.5733	NPC66191
Remote Similarity	0.5732	NPC124920
Remote Similarity	0.5732	NPC34580
Remote Similarity	0.5732	NPC261251
Remote Similarity	0.5732	NPC304307
Remote Similarity	0.5732	NPC118559
Remote Similarity	0.5729	NPC237649
Remote Similarity	0.5729	NPC300596
Remote Similarity	0.5727	NPC472287
Remote Similarity	0.5727	NPC472286
Remote Similarity	0.5721	NPC145178
Remote Similarity	0.5721	NPC473814
Remote Similarity	0.5721	NPC475350
Remote Similarity	0.5721	NPC78767
Remote Similarity	0.5721	NPC14877
Remote Similarity	0.5714	NPC12344
Remote Similarity	0.5714	NPC278434
Remote Similarity	0.5714	NPC110182
Remote Similarity	0.5708	NPC100547
Remote Similarity	0.5708	NPC476098
Remote Similarity	0.5708	NPC134848
Remote Similarity	0.5708	NPC194740
Remote Similarity	0.5708	NPC322064
Remote Similarity	0.5702	NPC323927
Remote Similarity	0.5701	NPC477638
Remote Similarity	0.5701	NPC477632
Remote Similarity	0.5699	NPC473055
Remote Similarity	0.5699	NPC473052
Remote Similarity	0.5694	NPC282103
Remote Similarity	0.5694	NPC477391
Remote Similarity	0.5694	NPC295158
Remote Similarity	0.5692	NPC469360
Remote Similarity	0.569	NPC54744
Remote Similarity	0.5689	NPC471944
Remote Similarity	0.5685	NPC223409
Remote Similarity	0.5685	NPC95240
Remote Similarity	0.5683	NPC473239
Remote Similarity	0.5679	NPC323752
Remote Similarity	0.5676	NPC472293
Remote Similarity	0.567	NPC471201
Remote Similarity	0.567	NPC48202
Remote Similarity	0.567	NPC472296
Remote Similarity	0.567	NPC322526
Remote Similarity	0.567	NPC472297
Remote Similarity	0.5665	NPC477979
Remote Similarity	0.5664	NPC193761
Remote Similarity	0.5664	NPC476874
Remote Similarity	0.5662	NPC329961
Remote Similarity	0.5662	NPC122427
Remote Similarity	0.5661	NPC14288
Remote Similarity	0.5659	NPC314992
Remote Similarity	0.5654	NPC168486
Remote Similarity	0.5654	NPC328070
Remote Similarity	0.5654	NPC222592
Remote Similarity	0.5652	NPC476118
Remote Similarity	0.565	NPC156704
Remote Similarity	0.565	NPC7817
Remote Similarity	0.565	NPC74153
Remote Similarity	0.565	NPC316282
Remote Similarity	0.565	NPC475168
Remote Similarity	0.5649	NPC471615
Remote Similarity	0.5647	NPC251036
Remote Similarity	0.5646	NPC315388
Remote Similarity	0.5646	NPC24990
Remote Similarity	0.5644	NPC315491
Remote Similarity	0.5644	NPC45459
Remote Similarity	0.5639	NPC98715
Remote Similarity	0.5639	NPC165599
Remote Similarity	0.5638	NPC72473
Remote Similarity	0.5638	NPC307437
Remote Similarity	0.5638	NPC58827
Remote Similarity	0.5638	NPC321592
Remote Similarity	0.5638	NPC54803
Remote Similarity	0.5636	NPC315804
Remote Similarity	0.5636	NPC313804
Remote Similarity	0.5636	NPC74360
Remote Similarity	0.5636	NPC138370
Remote Similarity	0.5636	NPC269270
Remote Similarity	0.5635	NPC477635
Remote Similarity	0.5635	NPC477630
Remote Similarity	0.5635	NPC2265
Remote Similarity	0.5633	NPC46225
Remote Similarity	0.5633	NPC471155
Remote Similarity	0.5633	NPC183777
Remote Similarity	0.5633	NPC225821
Remote Similarity	0.5631	NPC93390
Remote Similarity	0.5631	NPC276517
Remote Similarity	0.5631	NPC202812
Remote Similarity	0.5622	NPC241025
Remote Similarity	0.5622	NPC474862
Remote Similarity	0.5622	NPC207866
Remote Similarity	0.5619	NPC300183
Remote Similarity	0.5616	NPC123011
Remote Similarity	0.5616	NPC256689
Remote Similarity	0.5615	NPC323198
Remote Similarity	0.5614	NPC472259
Remote Similarity	0.5613	NPC469938
Remote Similarity	0.5613	NPC95412
Remote Similarity	0.5613	NPC165285
Remote Similarity	0.5612	NPC14686
Remote Similarity	0.5611	NPC472292
Remote Similarity	0.5611	NPC478013
Remote Similarity	0.5609	NPC270241
Remote Similarity	0.5609	NPC127677
Remote Similarity	0.5609	NPC258062
Remote Similarity	0.5604	NPC191863
Remote Similarity	0.5604	NPC289776
Remote Similarity	0.5604	NPC133470
Remote Similarity	0.56	NPC293917

Drug Structure

NPD4053 OpenBabel08211704332D 40 42 0 0 1 0 0 0 0 0999 V2000 -1.7601 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7433 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5704 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5523 0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4659 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0388 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2749 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1704 1.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1885 -0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2568 1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9794 1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9975 0.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 24 2 0 0 0 0 11 18 2 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 8 1 6 0 0 0 14 33 1 0 0 0 0 15 25 2 0 0 0 0 16 9 1 6 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 23 2 3 0 0 0 17 27 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 29 40 1 0 0 0 0 30 34 2 0 0 0 0 31 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004297
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9812185
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.14
ALogP	-1.6198
MLogP	2.12
XLogP	-1.077
HDA	9
HBD	5
Rotatable Bonds	15
TPSA	221.93
RO5 Violation	0