NPASS drugs

Drug Information

Drug ID:	NPD5442
Drug Name:	Sufinpyrazone
Molecular Formula:	C23H20N2O3S
Canonical SMILES:	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
Standard InCHIKey:	MBGGBVCUIVRRBF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5442

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	215
0.1-0.2	3420
0.2-0.3	14632
0.3-0.4	9790
0.4-0.5	2502
0.5-0.6	317
0.6-0.7	14
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	0.6779	NPC204156
Remote Similarity	0.6715	NPC31651
Remote Similarity	0.6641	NPC326792
Remote Similarity	0.6615	NPC328877
Remote Similarity	0.6466	NPC20322
Remote Similarity	0.6434	NPC75496
Remote Similarity	0.6174	NPC473417
Remote Similarity	0.6174	NPC187231
Remote Similarity	0.6129	NPC130251
Remote Similarity	0.6107	NPC328590
Remote Similarity	0.609	NPC291610
Remote Similarity	0.609	NPC301760
Remote Similarity	0.6026	NPC207554
Remote Similarity	0.6	NPC209389
Remote Similarity	0.5987	NPC22082
Remote Similarity	0.5987	NPC186284
Remote Similarity	0.5938	NPC313850
Remote Similarity	0.5935	NPC471123
Remote Similarity	0.592	NPC229477
Remote Similarity	0.5886	NPC470301
Remote Similarity	0.5879	NPC295021
Remote Similarity	0.5878	NPC254698
Remote Similarity	0.5874	NPC218710
Remote Similarity	0.586	NPC469560
Remote Similarity	0.586	NPC83214
Remote Similarity	0.5859	NPC315403
Remote Similarity	0.585	NPC257490
Remote Similarity	0.5844	NPC130655
Remote Similarity	0.5822	NPC226143
Remote Similarity	0.5813	NPC469537
Remote Similarity	0.5806	NPC162417
Remote Similarity	0.5806	NPC316104
Remote Similarity	0.5776	NPC470822
Remote Similarity	0.5774	NPC316910
Remote Similarity	0.5774	NPC477887
Remote Similarity	0.5769	NPC300299
Remote Similarity	0.5758	NPC154602
Remote Similarity	0.5758	NPC66936
Remote Similarity	0.5758	NPC243756
Remote Similarity	0.5755	NPC79618
Remote Similarity	0.5755	NPC434
Remote Similarity	0.5733	NPC192533
Remote Similarity	0.5731	NPC328270
Remote Similarity	0.5723	NPC285381
Remote Similarity	0.5723	NPC122106
Remote Similarity	0.5714	NPC478040
Remote Similarity	0.5714	NPC291962
Remote Similarity	0.5714	NPC177684
Remote Similarity	0.5705	NPC268534
Remote Similarity	0.5705	NPC39818
Remote Similarity	0.5703	NPC43655
Remote Similarity	0.5687	NPC471164
Remote Similarity	0.5676	NPC161956
Remote Similarity	0.5676	NPC258531
Remote Similarity	0.5676	NPC112373
Remote Similarity	0.5676	NPC179605
Remote Similarity	0.5676	NPC279385
Remote Similarity	0.5662	NPC11466
Remote Similarity	0.5647	NPC474791
Remote Similarity	0.5638	NPC475915
Remote Similarity	0.5638	NPC103292
Remote Similarity	0.5632	NPC63047
Remote Similarity	0.5632	NPC475248
Remote Similarity	0.563	NPC120203
Remote Similarity	0.5625	NPC315051
Remote Similarity	0.5615	NPC107135
Remote Similarity	0.5614	NPC225319

Drug Structure

NPD5442 OpenBabel08211708292D 29 32 0 0 0 0 0 0 0 0999 V2000 -3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000794
DrugBank	DB01138
ChEMBL	CHEMBL832
IUPHAR/BPS	5826
PharmaGKB	PA451550
KEGG Drug	D00449
PubChem CID	5342
ChEBI	9342
CAS Number	57-96-5

Drug Properties

Molecular Weight	404.12
ALogP	-2.2119
MLogP	3.33
XLogP	4.962
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	76.9
RO5 Violation	0