NPASS drugs

Drug Information

Drug ID:	NPD7093
Drug Name:	Lurasidone
Molecular Formula:	C28H36N4O2S
Canonical SMILES:	O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
Standard InCHI:	InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
Standard InCHIKey:	PQXKDMSYBGKCJA-CVTJIBDQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7093

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	429
0.1-0.2	2338
0.2-0.3	13081
0.3-0.4	11136
0.4-0.5	2925
0.5-0.6	964
0.6-0.7	17
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	0.6513	NPC470205
Remote Similarity	0.6484	NPC66936
Remote Similarity	0.6398	NPC222029
Remote Similarity	0.6364	NPC276085
Remote Similarity	0.6321	NPC161861
Remote Similarity	0.6215	NPC471123
Remote Similarity	0.6211	NPC194881
Remote Similarity	0.615	NPC21429
Remote Similarity	0.6071	NPC242269
Remote Similarity	0.6019	NPC471386
Remote Similarity	0.601	NPC21174
Remote Similarity	0.601	NPC141612
Remote Similarity	0.601	NPC17273
Remote Similarity	0.601	NPC135601
Remote Similarity	0.601	NPC271797
Remote Similarity	0.6	NPC63047
Remote Similarity	0.6	NPC475248
Remote Similarity	0.5979	NPC200743
Remote Similarity	0.5967	NPC469560
Remote Similarity	0.5967	NPC65408
Remote Similarity	0.5961	NPC133003
Remote Similarity	0.5961	NPC308931
Remote Similarity	0.5961	NPC99939
Remote Similarity	0.5955	NPC470731
Remote Similarity	0.5955	NPC470732
Remote Similarity	0.5949	NPC56233
Remote Similarity	0.5938	NPC253987
Remote Similarity	0.5935	NPC473376
Remote Similarity	0.592	NPC91179
Remote Similarity	0.5914	NPC470440
Remote Similarity	0.5885	NPC477887
Remote Similarity	0.5885	NPC104345
Remote Similarity	0.5885	NPC19170
Remote Similarity	0.5867	NPC327095
Remote Similarity	0.5867	NPC312942
Remote Similarity	0.5854	NPC478077
Remote Similarity	0.5851	NPC109787
Remote Similarity	0.5845	NPC128582
Remote Similarity	0.5842	NPC16659
Remote Similarity	0.5841	NPC40455
Remote Similarity	0.5833	NPC472119
Remote Similarity	0.5821	NPC64436
Remote Similarity	0.5817	NPC117244
Remote Similarity	0.5817	NPC473763
Remote Similarity	0.581	NPC473962
Remote Similarity	0.5808	NPC297862
Remote Similarity	0.5805	NPC307396
Remote Similarity	0.5792	NPC265710
Remote Similarity	0.5771	NPC476817
Remote Similarity	0.5764	NPC88110
Remote Similarity	0.5764	NPC286994
Remote Similarity	0.5755	NPC471199
Remote Similarity	0.5749	NPC17059
Remote Similarity	0.5745	NPC204141
Remote Similarity	0.5743	NPC240088
Remote Similarity	0.5743	NPC28848
Remote Similarity	0.5743	NPC14325
Remote Similarity	0.5743	NPC473380
Remote Similarity	0.5742	NPC276430
Remote Similarity	0.573	NPC186284
Remote Similarity	0.573	NPC22082
Remote Similarity	0.5729	NPC474897
Remote Similarity	0.5729	NPC295021
Remote Similarity	0.5729	NPC281094
Remote Similarity	0.5722	NPC469897
Remote Similarity	0.5721	NPC54744
Remote Similarity	0.5714	NPC248462
Remote Similarity	0.5714	NPC469741
Remote Similarity	0.57	NPC94752
Remote Similarity	0.5698	NPC200589
Remote Similarity	0.5694	NPC324091
Remote Similarity	0.5692	NPC474880
Remote Similarity	0.5692	NPC221786
Remote Similarity	0.5692	NPC475990
Remote Similarity	0.5686	NPC15840
Remote Similarity	0.5685	NPC478182
Remote Similarity	0.5683	NPC474896
Remote Similarity	0.5681	NPC472542
Remote Similarity	0.5681	NPC472541
Remote Similarity	0.568	NPC228835
Remote Similarity	0.5677	NPC117032
Remote Similarity	0.5676	NPC130251
Remote Similarity	0.5676	NPC207554
Remote Similarity	0.5668	NPC317701
Remote Similarity	0.5665	NPC234987
Remote Similarity	0.5663	NPC68650
Remote Similarity	0.5663	NPC229173
Remote Similarity	0.5662	NPC54420
Remote Similarity	0.5658	NPC31097
Remote Similarity	0.5657	NPC471124
Remote Similarity	0.5654	NPC474389
Remote Similarity	0.565	NPC91895
Remote Similarity	0.565	NPC79698
Remote Similarity	0.5647	NPC477176
Remote Similarity	0.5647	NPC470730
Remote Similarity	0.5647	NPC470729
Remote Similarity	0.5647	NPC477175
Remote Similarity	0.5646	NPC213629
Remote Similarity	0.5646	NPC473666
Remote Similarity	0.5645	NPC470301
Remote Similarity	0.5641	NPC113946
Remote Similarity	0.5639	NPC272174
Remote Similarity	0.5637	NPC11126
Remote Similarity	0.5634	NPC470787
Remote Similarity	0.5634	NPC472540
Remote Similarity	0.5634	NPC472539
Remote Similarity	0.5632	NPC478186
Remote Similarity	0.5631	NPC143533
Remote Similarity	0.5631	NPC320968
Remote Similarity	0.5628	NPC300299
Remote Similarity	0.5628	NPC106118
Remote Similarity	0.5622	NPC475969
Remote Similarity	0.5622	NPC475859
Remote Similarity	0.5622	NPC355
Remote Similarity	0.5622	NPC477177
Remote Similarity	0.5622	NPC471436
Remote Similarity	0.5622	NPC474877
Remote Similarity	0.5616	NPC471191
Remote Similarity	0.5615	NPC238499
Remote Similarity	0.5612	NPC471122
Remote Similarity	0.5612	NPC293487
Remote Similarity	0.5611	NPC162860
Remote Similarity	0.5604	NPC258480
Remote Similarity	0.5602	NPC477974
Remote Similarity	0.5602	NPC321617

Drug Structure

NPD7093 OpenBabel08211711362D 35 41 0 0 1 0 0 0 0 0999 V2000 3.3586 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 2.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -1.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4475 -0.3188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5189 0.4848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6793 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7632 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4119 3.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -1.1394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4997 -0.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8775 3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9788 4.3576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 1.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 2.9086 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 0.6215 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 4.5592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 9 1 1 0 0 0 18 24 1 0 0 0 0 19 10 1 1 0 0 0 19 25 1 0 0 0 0 20 16 1 6 0 0 0 20 21 1 0 0 0 0 21 17 1 1 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 6 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 32 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000873
DrugBank	DB08815
ChEMBL	CHEMBL1237021
IUPHAR/BPS	7461
PharmaGKB
KEGG Drug	D04820
PubChem CID	213046
ChEBI	70735
CAS Number	367514-87-2

Drug Properties

Molecular Weight	492.26
ALogP	-1.0767
MLogP	3.77
XLogP	4.734
HDA	6
HBD	0
Rotatable Bonds	5
TPSA	84.99
RO5 Violation	0