NPASS drugs

Drug Information

Drug ID:	NPD1056
Drug Name:	Dipyrone
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)
Standard InCHIKey:	LVWZTYCIRDMTEY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1056

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	90
0.1-0.2	5355
0.2-0.3	15386
0.3-0.4	7280
0.4-0.5	2408
0.5-0.6	344
0.6-0.7	23
0.7-0.8	1
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
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	0.982	NPC31651
High Similarity	0.8919	NPC20322
Intermediate Similarity	0.8378	NPC326792
Intermediate Similarity	0.75	NPC75496
Remote Similarity	0.6276	NPC316104
Remote Similarity	0.6276	NPC162417
Remote Similarity	0.6267	NPC478040
Remote Similarity	0.6242	NPC470301
Remote Similarity	0.6224	NPC187231
Remote Similarity	0.6218	NPC297532
Remote Similarity	0.6207	NPC134825
Remote Similarity	0.6133	NPC471164
Remote Similarity	0.6118	NPC470822
Remote Similarity	0.6107	NPC469560
Remote Similarity	0.6087	NPC177684
Remote Similarity	0.6087	NPC291962
Remote Similarity	0.6043	NPC161956
Remote Similarity	0.6043	NPC258531
Remote Similarity	0.6043	NPC112373
Remote Similarity	0.6034	NPC307456
Remote Similarity	0.6028	NPC254698
Remote Similarity	0.6016	NPC291610
Remote Similarity	0.6014	NPC228515
Remote Similarity	0.6014	NPC250476
Remote Similarity	0.6	NPC57051
Remote Similarity	0.6	NPC296163
Remote Similarity	0.6	NPC313362
Remote Similarity	0.5984	NPC92689
Remote Similarity	0.5971	NPC226143
Remote Similarity	0.5969	NPC474430
Remote Similarity	0.5966	NPC229477
Remote Similarity	0.5942	NPC192209
Remote Similarity	0.5932	NPC15839
Remote Similarity	0.5929	NPC316582
Remote Similarity	0.5903	NPC322433
Remote Similarity	0.5902	NPC107135
Remote Similarity	0.5887	NPC257490
Remote Similarity	0.5855	NPC204156
Remote Similarity	0.5855	NPC315051
Remote Similarity	0.5855	NPC130251
Remote Similarity	0.5854	NPC328270
Remote Similarity	0.585	NPC231382
Remote Similarity	0.5845	NPC39818
Remote Similarity	0.5833	NPC470343
Remote Similarity	0.5833	NPC472244
Remote Similarity	0.5822	NPC150863
Remote Similarity	0.5817	NPC301760
Remote Similarity	0.5813	NPC281094
Remote Similarity	0.5811	NPC53044
Remote Similarity	0.5797	NPC218710
Remote Similarity	0.5782	NPC280807
Remote Similarity	0.5782	NPC472245
Remote Similarity	0.5782	NPC314431
Remote Similarity	0.5772	NPC315403
Remote Similarity	0.5762	NPC325599
Remote Similarity	0.576	NPC473661
Remote Similarity	0.5758	NPC306160
Remote Similarity	0.5752	NPC207554
Remote Similarity	0.5738	NPC43655
Remote Similarity	0.5714	NPC476483
Remote Similarity	0.5714	NPC209389
Remote Similarity	0.5714	NPC471574
Remote Similarity	0.5704	NPC279385
Remote Similarity	0.5704	NPC179605
Remote Similarity	0.5702	NPC66775
Remote Similarity	0.5695	NPC300299
Remote Similarity	0.5687	NPC66936
Remote Similarity	0.5683	NPC288232
Remote Similarity	0.5677	NPC238499
Remote Similarity	0.5664	NPC103292
Remote Similarity	0.5658	NPC267508
Remote Similarity	0.5658	NPC471123
Remote Similarity	0.5655	NPC192533
Remote Similarity	0.5652	NPC117032
Remote Similarity	0.5652	NPC187036
Remote Similarity	0.5646	NPC476950
Remote Similarity	0.5629	NPC184437
Remote Similarity	0.5621	NPC122553
Remote Similarity	0.5613	NPC22082
Remote Similarity	0.5613	NPC186284
Remote Similarity	0.5605	NPC136002
Remote Similarity	0.56	NPC78154
Remote Similarity	0.56	NPC207428

Drug Structure

NPD1056 OpenBabel08201723592D 22 23 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 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 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 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 21 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	311.09
ALogP	-0.9261
MLogP	2.01
XLogP	1.362
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	89.54
RO5 Violation	0