NPASS drugs

Drug Information

Drug ID:	NPD1226
Drug Name:
Molecular Formula:	C14H12ClN3O3S
Canonical SMILES:	OC1=NC(Nc2c1cc(c(c2)Cl)S(=O)(=O)N)c1ccccc1
Standard InCHI:	InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)
Standard InCHIKey:	DBDTUXMDTSTPQZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1226

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	346
0.1-0.2	4540
0.2-0.3	9520
0.3-0.4	11727
0.4-0.5	3823
0.5-0.6	916
0.6-0.7	15
0.7-0.8	3
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
Intermediate Similarity	0.7595	NPC476689
Intermediate Similarity	0.7595	NPC476685
Intermediate Similarity	0.7595	NPC476687
Remote Similarity	0.6766	NPC184437
Remote Similarity	0.6566	NPC321053
Remote Similarity	0.6387	NPC37584
Remote Similarity	0.6331	NPC226662
Remote Similarity	0.6256	NPC471785
Remote Similarity	0.6162	NPC141353
Remote Similarity	0.615	NPC471663
Remote Similarity	0.6117	NPC476231
Remote Similarity	0.6117	NPC88970
Remote Similarity	0.6066	NPC288445
Remote Similarity	0.6064	NPC131718
Remote Similarity	0.6054	NPC471132
Remote Similarity	0.6053	NPC471130
Remote Similarity	0.6037	NPC147957
Remote Similarity	0.6	NPC253476
Remote Similarity	0.599	NPC208280
Remote Similarity	0.5988	NPC197680
Remote Similarity	0.5988	NPC259098
Remote Similarity	0.5988	NPC317564
Remote Similarity	0.5988	NPC328590
Remote Similarity	0.5978	NPC43477
Remote Similarity	0.5967	NPC477890
Remote Similarity	0.596	NPC192270
Remote Similarity	0.5959	NPC288430
Remote Similarity	0.5956	NPC254798
Remote Similarity	0.5951	NPC314141
Remote Similarity	0.5932	NPC325599
Remote Similarity	0.5924	NPC237649
Remote Similarity	0.5924	NPC300596
Remote Similarity	0.5918	NPC288785
Remote Similarity	0.5916	NPC102423
Remote Similarity	0.5916	NPC476118
Remote Similarity	0.5915	NPC205652
Remote Similarity	0.5909	NPC313352
Remote Similarity	0.5888	NPC293472
Remote Similarity	0.5873	NPC469428
Remote Similarity	0.5847	NPC470824
Remote Similarity	0.5839	NPC302790
Remote Similarity	0.5838	NPC473432
Remote Similarity	0.5838	NPC476950
Remote Similarity	0.582	NPC476464
Remote Similarity	0.5812	NPC27904
Remote Similarity	0.5812	NPC68650
Remote Similarity	0.5808	NPC313449
Remote Similarity	0.5789	NPC469897
Remote Similarity	0.578	NPC250476
Remote Similarity	0.5779	NPC72980
Remote Similarity	0.5765	NPC273830
Remote Similarity	0.5758	NPC187036
Remote Similarity	0.5758	NPC296163
Remote Similarity	0.5758	NPC471743
Remote Similarity	0.5749	NPC125416
Remote Similarity	0.5744	NPC63751
Remote Similarity	0.5739	NPC231382
Remote Similarity	0.5736	NPC208060
Remote Similarity	0.5736	NPC34508
Remote Similarity	0.5736	NPC313791
Remote Similarity	0.5729	NPC279918
Remote Similarity	0.5723	NPC325013
Remote Similarity	0.5722	NPC37548
Remote Similarity	0.5721	NPC471155
Remote Similarity	0.5714	NPC2823
Remote Similarity	0.5699	NPC282231
Remote Similarity	0.5699	NPC224632
Remote Similarity	0.5694	NPC270241
Remote Similarity	0.5694	NPC242209
Remote Similarity	0.5691	NPC322283
Remote Similarity	0.5689	NPC288232
Remote Similarity	0.5687	NPC476175
Remote Similarity	0.5683	NPC472241
Remote Similarity	0.5677	NPC471122
Remote Similarity	0.5674	NPC225400
Remote Similarity	0.567	NPC189116
Remote Similarity	0.5665	NPC471742
Remote Similarity	0.5663	NPC278874
Remote Similarity	0.5654	NPC285469
Remote Similarity	0.5652	NPC60553
Remote Similarity	0.565	NPC248454
Remote Similarity	0.5648	NPC472538
Remote Similarity	0.5648	NPC470786
Remote Similarity	0.5644	NPC77294
Remote Similarity	0.5644	NPC144114
Remote Similarity	0.5644	NPC477891
Remote Similarity	0.5638	NPC318086
Remote Similarity	0.5635	NPC164664
Remote Similarity	0.5634	NPC98864
Remote Similarity	0.5629	NPC470550
Remote Similarity	0.5622	NPC270009
Remote Similarity	0.5622	NPC472103
Remote Similarity	0.5621	NPC192209
Remote Similarity	0.5619	NPC85651
Remote Similarity	0.5619	NPC289776
Remote Similarity	0.5619	NPC191863
Remote Similarity	0.5619	NPC133470
Remote Similarity	0.5616	NPC48938
Remote Similarity	0.5612	NPC474561
Remote Similarity	0.5612	NPC49954
Remote Similarity	0.5612	NPC54988
Remote Similarity	0.5611	NPC173295
Remote Similarity	0.5606	NPC476688
Remote Similarity	0.5606	NPC105758
Remote Similarity	0.5606	NPC476686
Remote Similarity	0.5604	NPC471312
Remote Similarity	0.5602	NPC470507
Remote Similarity	0.5602	NPC38736

Drug Structure

NPD1226 OpenBabel08211700192D 26 28 0 0 1 0 0 0 0 0999 V2000 -7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 -5.5000 0.8660 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 -4.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 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 0.0000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009084
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.03
ALogP	-1.1171
MLogP	2.12
XLogP	2.719
HDA	6
HBD	3
Rotatable Bonds	5
TPSA	113.16
RO5 Violation	0