NPASS drugs

Drug Information

Drug ID:	NPD1057
Drug Name:
Molecular Formula:	C13H17N3O4S
Canonical SMILES:	CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1
Standard InCHIKey:	LVWZTYCIRDMTEY-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1057

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	108
0.1-0.2	5978
0.2-0.3	15341
0.3-0.4	6717
0.4-0.5	2354
0.5-0.6	361
0.6-0.7	27
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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	1.0	NPC31651
High Similarity	0.9083	NPC20322
High Similarity	0.8532	NPC326792
Intermediate Similarity	0.7632	NPC75496
Remote Similarity	0.6364	NPC316104
Remote Similarity	0.6364	NPC162417
Remote Similarity	0.6325	NPC297532
Remote Similarity	0.6316	NPC134825
Remote Similarity	0.6312	NPC187231
Remote Similarity	0.6216	NPC471164
Remote Similarity	0.6216	NPC470301
Remote Similarity	0.62	NPC470822
Remote Similarity	0.619	NPC469560
Remote Similarity	0.6176	NPC177684
Remote Similarity	0.6176	NPC291962
Remote Similarity	0.6133	NPC478040
Remote Similarity	0.6131	NPC112373
Remote Similarity	0.6131	NPC258531
Remote Similarity	0.6131	NPC161956
Remote Similarity	0.6115	NPC254698
Remote Similarity	0.6111	NPC291610
Remote Similarity	0.6103	NPC228515
Remote Similarity	0.6099	NPC250476
Remote Similarity	0.6094	NPC313362
Remote Similarity	0.609	NPC296163
Remote Similarity	0.609	NPC57051
Remote Similarity	0.6068	NPC229477
Remote Similarity	0.6058	NPC226143
Remote Similarity	0.6029	NPC192209
Remote Similarity	0.6014	NPC316582
Remote Similarity	0.6	NPC307456
Remote Similarity	0.5971	NPC257490
Remote Similarity	0.595	NPC92689
Remote Similarity	0.5938	NPC474430
Remote Similarity	0.5933	NPC130251
Remote Similarity	0.5931	NPC231382
Remote Similarity	0.5897	NPC15839
Remote Similarity	0.5894	NPC301760
Remote Similarity	0.589	NPC53044
Remote Similarity	0.5886	NPC281094
Remote Similarity	0.5882	NPC218710
Remote Similarity	0.5874	NPC322433
Remote Similarity	0.5868	NPC315403
Remote Similarity	0.5854	NPC473661
Remote Similarity	0.5839	NPC325599
Remote Similarity	0.5833	NPC43655
Remote Similarity	0.5828	NPC315051
Remote Similarity	0.5828	NPC204156
Remote Similarity	0.5828	NPC207554
Remote Similarity	0.5828	NPC328270
Remote Similarity	0.5816	NPC39818
Remote Similarity	0.5804	NPC472244
Remote Similarity	0.5804	NPC470343
Remote Similarity	0.5804	NPC66775
Remote Similarity	0.5793	NPC150863
Remote Similarity	0.5793	NPC209389
Remote Similarity	0.5789	NPC471574
Remote Similarity	0.5786	NPC279385
Remote Similarity	0.5786	NPC179605
Remote Similarity	0.5772	NPC300299
Remote Similarity	0.5766	NPC288232
Remote Similarity	0.5759	NPC66936
Remote Similarity	0.5753	NPC472245
Remote Similarity	0.5753	NPC314431
Remote Similarity	0.5753	NPC280807
Remote Similarity	0.5752	NPC238499
Remote Similarity	0.5745	NPC103292
Remote Similarity	0.5738	NPC107135
Remote Similarity	0.5735	NPC187036
Remote Similarity	0.5734	NPC192533
Remote Similarity	0.5733	NPC267508
Remote Similarity	0.5733	NPC471123
Remote Similarity	0.5723	NPC117032
Remote Similarity	0.568	NPC476483
Remote Similarity	0.5677	NPC136002
Remote Similarity	0.5676	NPC207428
Remote Similarity	0.5658	NPC83214
Remote Similarity	0.5636	NPC306160
Remote Similarity	0.5625	NPC317642
Remote Similarity	0.5616	NPC476950
Remote Similarity	0.5614	NPC301874
Remote Similarity	0.5613	NPC308197
Remote Similarity	0.5613	NPC469537
Remote Similarity	0.5606	NPC473418
Remote Similarity	0.56	NPC184437

Drug Structure

NPD1057 OpenBabel08201723592D 21 22 0 0 0 0 0 0 0 0999 V2000 2.7788 -0.8940 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 4.8479 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.9538 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 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 5 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 15 16 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 18 -1 M END $$$$

External Identifiers

TTD	DNC000568; DIB002354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	522325
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.09
ALogP	-1.6039
MLogP	2.01
XLogP	1.362
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	92.37
RO5 Violation	0