NPASS drugs

Drug Information

Drug ID:	NPD2320
Drug Name:	L-768277
Molecular Formula:	C17H13N3O2S2
Canonical SMILES:	CS(=O)(=O)c1ccc(cc1)c1sc2n(c1c1ccccc1)ncn2
Standard InCHI:	InChI=1S/C17H13N3O2S2/c1-24(21,22)14-9-7-13(8-10-14)16-15(12-5-3-2-4-6-12)20-17(23-16)18-11-19-20/h2-11H,1H3
Standard InCHIKey:	KFYRACZHGALBMT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2320

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	956
0.1-0.2	11524
0.2-0.3	13215
0.3-0.4	2793
0.4-0.5	1834
0.5-0.6	539
0.6-0.7	28
0.7-0.8	1
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	0.7192	NPC469308
Remote Similarity	0.6717	NPC164228
Remote Similarity	0.6632	NPC316910
Remote Similarity	0.6561	NPC161108
Remote Similarity	0.6497	NPC287895
Remote Similarity	0.6425	NPC474791
Remote Similarity	0.6384	NPC75999
Remote Similarity	0.635	NPC317054
Remote Similarity	0.6198	NPC148592
Remote Similarity	0.6184	NPC49051
Remote Similarity	0.6145	NPC273714
Remote Similarity	0.6134	NPC39092
Remote Similarity	0.6126	NPC288838
Remote Similarity	0.6114	NPC53947
Remote Similarity	0.6094	NPC114209
Remote Similarity	0.6091	NPC300238
Remote Similarity	0.6082	NPC470823
Remote Similarity	0.6081	NPC147810
Remote Similarity	0.6078	NPC315715
Remote Similarity	0.6078	NPC315822
Remote Similarity	0.6073	NPC285731
Remote Similarity	0.6062	NPC173344
Remote Similarity	0.6059	NPC314557
Remote Similarity	0.6056	NPC69277
Remote Similarity	0.6035	NPC149014
Remote Similarity	0.6022	NPC151779
Remote Similarity	0.6022	NPC476140
Remote Similarity	0.6018	NPC62995
Remote Similarity	0.6	NPC216713
Remote Similarity	0.5983	NPC77022
Remote Similarity	0.5957	NPC216221
Remote Similarity	0.593	NPC92796
Remote Similarity	0.593	NPC135141
Remote Similarity	0.5928	NPC471957
Remote Similarity	0.5912	NPC52764
Remote Similarity	0.5894	NPC248454
Remote Similarity	0.5882	NPC91895
Remote Similarity	0.5879	NPC216643
Remote Similarity	0.5874	NPC471579
Remote Similarity	0.5871	NPC470203
Remote Similarity	0.5837	NPC16659
Remote Similarity	0.5833	NPC88121
Remote Similarity	0.5821	NPC470204
Remote Similarity	0.5808	NPC200214
Remote Similarity	0.5795	NPC143872
Remote Similarity	0.5789	NPC150259
Remote Similarity	0.5789	NPC251722
Remote Similarity	0.5789	NPC265710
Remote Similarity	0.5789	NPC314102
Remote Similarity	0.5784	NPC49217
Remote Similarity	0.5782	NPC163055
Remote Similarity	0.5779	NPC476219
Remote Similarity	0.5779	NPC476297
Remote Similarity	0.5778	NPC116555
Remote Similarity	0.5765	NPC470111
Remote Similarity	0.5764	NPC317105
Remote Similarity	0.5748	NPC254762
Remote Similarity	0.5742	NPC240088
Remote Similarity	0.5742	NPC473380
Remote Similarity	0.5729	NPC325903
Remote Similarity	0.5728	NPC164664
Remote Similarity	0.5728	NPC474168
Remote Similarity	0.5721	NPC472289
Remote Similarity	0.572	NPC153467
Remote Similarity	0.5714	NPC225018
Remote Similarity	0.5714	NPC267811
Remote Similarity	0.5708	NPC471609
Remote Similarity	0.5707	NPC84911
Remote Similarity	0.5707	NPC40070
Remote Similarity	0.57	NPC120070
Remote Similarity	0.5699	NPC469768
Remote Similarity	0.5699	NPC469783
Remote Similarity	0.5699	NPC469779
Remote Similarity	0.5699	NPC469784
Remote Similarity	0.5699	NPC469780
Remote Similarity	0.5699	NPC469767
Remote Similarity	0.5699	NPC469761
Remote Similarity	0.5685	NPC201380
Remote Similarity	0.5685	NPC179787
Remote Similarity	0.5678	NPC470233
Remote Similarity	0.5677	NPC75726
Remote Similarity	0.5677	NPC31385
Remote Similarity	0.5677	NPC110602
Remote Similarity	0.567	NPC469766
Remote Similarity	0.5669	NPC41982
Remote Similarity	0.5667	NPC59269
Remote Similarity	0.5665	NPC215584
Remote Similarity	0.5665	NPC44773
Remote Similarity	0.5665	NPC122141
Remote Similarity	0.5663	NPC204141
Remote Similarity	0.5657	NPC321911
Remote Similarity	0.5654	NPC96102
Remote Similarity	0.5654	NPC261195
Remote Similarity	0.5654	NPC29886
Remote Similarity	0.5648	NPC104483
Remote Similarity	0.5648	NPC73767
Remote Similarity	0.5648	NPC110126
Remote Similarity	0.5641	NPC190296
Remote Similarity	0.5641	NPC320863
Remote Similarity	0.5636	NPC130570
Remote Similarity	0.5635	NPC63545
Remote Similarity	0.5625	NPC105127
Remote Similarity	0.5625	NPC125746
Remote Similarity	0.5619	NPC280852
Remote Similarity	0.5613	NPC249662
Remote Similarity	0.5609	NPC471603
Remote Similarity	0.5608	NPC475450
Remote Similarity	0.5606	NPC469811

Drug Structure

NPD2320 OpenBabel08211702172D 24 27 0 0 0 0 0 0 0 0999 V2000 -0.2893 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 3.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 3.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 0.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9691 1.6907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 0.0386 0.0000 S 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 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009327
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.04
ALogP	0.2809
MLogP	2.56
XLogP	4.581
HDA	5
HBD	0
Rotatable Bonds	4
TPSA	100.95
RO5 Violation	0