NPASS drugs

Drug Information

Drug ID:	NPD3315
Drug Name:	Lasmiditan
Molecular Formula:	C19H18F3N3O2
Canonical SMILES:	CN1CCC(CC1)C(=O)c1cccc(n1)N=C(c1c(F)cc(cc1F)F)O
Standard InCHI:	InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
Standard InCHIKey:	XEDHVZKDSYZQBF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3315

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	252
0.1-0.2	1729
0.2-0.3	8414
0.3-0.4	9044
0.4-0.5	8259
0.5-0.6	2148
0.6-0.7	1010
0.7-0.8	34
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	0.773	NPC285923
Intermediate Similarity	0.7556	NPC41717
Intermediate Similarity	0.7528	NPC322644
Intermediate Similarity	0.7447	NPC207851
Intermediate Similarity	0.7374	NPC328596
Intermediate Similarity	0.7374	NPC328318
Intermediate Similarity	0.7302	NPC243058
Intermediate Similarity	0.7264	NPC317373
Intermediate Similarity	0.7263	NPC203635
Intermediate Similarity	0.724	NPC206186
Intermediate Similarity	0.7214	NPC327592
Intermediate Similarity	0.7211	NPC159125
Intermediate Similarity	0.7202	NPC183805
Intermediate Similarity	0.7188	NPC90415
Intermediate Similarity	0.7181	NPC157583
Intermediate Similarity	0.7143	NPC243850
Intermediate Similarity	0.7128	NPC84347
Intermediate Similarity	0.7121	NPC78767
Intermediate Similarity	0.7121	NPC473814
Intermediate Similarity	0.7116	NPC116622
Intermediate Similarity	0.711	NPC85443
Intermediate Similarity	0.7107	NPC93390
Intermediate Similarity	0.709	NPC219848
Intermediate Similarity	0.7074	NPC303225
Intermediate Similarity	0.7053	NPC67659
Intermediate Similarity	0.7053	NPC256268
Intermediate Similarity	0.705	NPC123395
Intermediate Similarity	0.7047	NPC295158
Intermediate Similarity	0.7047	NPC241025
Intermediate Similarity	0.703	NPC57398
Intermediate Similarity	0.7019	NPC317752
Intermediate Similarity	0.7016	NPC15840
Intermediate Similarity	0.701	NPC118084
Intermediate Similarity	0.7	NPC474916
Remote Similarity	0.6995	NPC46895
Remote Similarity	0.6986	NPC237740
Remote Similarity	0.6985	NPC472116
Remote Similarity	0.698	NPC471944
Remote Similarity	0.6971	NPC318299
Remote Similarity	0.697	NPC45850
Remote Similarity	0.6966	NPC302159
Remote Similarity	0.6952	NPC470894
Remote Similarity	0.695	NPC74153
Remote Similarity	0.6947	NPC203754
Remote Similarity	0.6947	NPC150048
Remote Similarity	0.6939	NPC255909
Remote Similarity	0.6935	NPC471178
Remote Similarity	0.6934	NPC48317
Remote Similarity	0.6927	NPC61011
Remote Similarity	0.6927	NPC471997
Remote Similarity	0.6927	NPC73994
Remote Similarity	0.6923	NPC194040
Remote Similarity	0.6919	NPC59779
Remote Similarity	0.6919	NPC124542
Remote Similarity	0.6919	NPC471177
Remote Similarity	0.6915	NPC102008
Remote Similarity	0.6915	NPC472284
Remote Similarity	0.6902	NPC80681
Remote Similarity	0.6902	NPC84508
Remote Similarity	0.6895	NPC139763
Remote Similarity	0.6884	NPC230403
Remote Similarity	0.6884	NPC473821
Remote Similarity	0.6878	NPC105758
Remote Similarity	0.6878	NPC472259
Remote Similarity	0.6878	NPC273532
Remote Similarity	0.6878	NPC476688
Remote Similarity	0.6878	NPC476686
Remote Similarity	0.6878	NPC314648
Remote Similarity	0.6872	NPC322064
Remote Similarity	0.6866	NPC141454
Remote Similarity	0.6862	NPC70949
Remote Similarity	0.6837	NPC478077
Remote Similarity	0.6832	NPC248782
Remote Similarity	0.6823	NPC83774
Remote Similarity	0.6823	NPC237188
Remote Similarity	0.6822	NPC272174
Remote Similarity	0.6821	NPC258480
Remote Similarity	0.6818	NPC144381
Remote Similarity	0.6814	NPC98864
Remote Similarity	0.6804	NPC113626
Remote Similarity	0.6802	NPC472323
Remote Similarity	0.68	NPC472210
Remote Similarity	0.68	NPC81802
Remote Similarity	0.68	NPC269886
Remote Similarity	0.68	NPC472295
Remote Similarity	0.68	NPC247735
Remote Similarity	0.6791	NPC271797
Remote Similarity	0.6791	NPC474896
Remote Similarity	0.6791	NPC476118
Remote Similarity	0.6791	NPC21174
Remote Similarity	0.6789	NPC158129
Remote Similarity	0.6786	NPC476341
Remote Similarity	0.6784	NPC114974
Remote Similarity	0.678	NPC472069
Remote Similarity	0.678	NPC472062
Remote Similarity	0.678	NPC472063
Remote Similarity	0.678	NPC143977
Remote Similarity	0.6772	NPC278874
Remote Similarity	0.6771	NPC471743
Remote Similarity	0.6768	NPC221873
Remote Similarity	0.6766	NPC135950
Remote Similarity	0.6765	NPC121327
Remote Similarity	0.6763	NPC472064
Remote Similarity	0.6763	NPC472287
Remote Similarity	0.6763	NPC313345
Remote Similarity	0.6763	NPC313796
Remote Similarity	0.6763	NPC315638
Remote Similarity	0.6763	NPC472286
Remote Similarity	0.6763	NPC314855
Remote Similarity	0.6761	NPC27041
Remote Similarity	0.6761	NPC472243
Remote Similarity	0.6759	NPC31097
Remote Similarity	0.6755	NPC471130
Remote Similarity	0.6754	NPC471294
Remote Similarity	0.6754	NPC477976
Remote Similarity	0.6754	NPC208060
Remote Similarity	0.6751	NPC141612
Remote Similarity	0.6751	NPC17273
Remote Similarity	0.6751	NPC135601
Remote Similarity	0.6748	NPC165599
Remote Similarity	0.674	NPC257142
Remote Similarity	0.6738	NPC88970
Remote Similarity	0.6731	NPC53344
Remote Similarity	0.6731	NPC270918
Remote Similarity	0.6731	NPC314297
Remote Similarity	0.6731	NPC315545
Remote Similarity	0.6721	NPC70406
Remote Similarity	0.6718	NPC144114
Remote Similarity	0.6718	NPC477891
Remote Similarity	0.6717	NPC278434
Remote Similarity	0.6716	NPC103361
Remote Similarity	0.6716	NPC81535
Remote Similarity	0.6714	NPC62995
Remote Similarity	0.6714	NPC147983
Remote Similarity	0.6714	NPC177996
Remote Similarity	0.6705	NPC114310
Remote Similarity	0.6701	NPC232340
Remote Similarity	0.67	NPC106824
Remote Similarity	0.67	NPC90229
Remote Similarity	0.6685	NPC251391
Remote Similarity	0.6684	NPC133306
Remote Similarity	0.6684	NPC143533
Remote Similarity	0.6684	NPC27904
Remote Similarity	0.6667	NPC278451
Remote Similarity	0.6667	NPC56170
Remote Similarity	0.6667	NPC472292
Remote Similarity	0.6667	NPC66210
Remote Similarity	0.6667	NPC191310
Remote Similarity	0.6667	NPC150863
Remote Similarity	0.6667	NPC473878
Remote Similarity	0.6651	NPC193238
Remote Similarity	0.6651	NPC229893
Remote Similarity	0.665	NPC472293
Remote Similarity	0.665	NPC469489
Remote Similarity	0.665	NPC470003
Remote Similarity	0.665	NPC472112
Remote Similarity	0.6649	NPC326575
Remote Similarity	0.6649	NPC474081
Remote Similarity	0.6649	NPC234987
Remote Similarity	0.6649	NPC224632
Remote Similarity	0.6649	NPC476231
Remote Similarity	0.6635	NPC314834
Remote Similarity	0.6634	NPC284338
Remote Similarity	0.6634	NPC280714
Remote Similarity	0.663	NPC284348
Remote Similarity	0.663	NPC217021
Remote Similarity	0.663	NPC478039
Remote Similarity	0.663	NPC470679
Remote Similarity	0.662	NPC236668
Remote Similarity	0.6616	NPC133003
Remote Similarity	0.6616	NPC282103
Remote Similarity	0.6615	NPC6982
Remote Similarity	0.6614	NPC265100
Remote Similarity	0.6606	NPC216612
Remote Similarity	0.6606	NPC220851
Remote Similarity	0.6603	NPC472065
Remote Similarity	0.6601	NPC289299
Remote Similarity	0.6601	NPC57994
Remote Similarity	0.66	NPC102338
Remote Similarity	0.66	NPC472289
Remote Similarity	0.66	NPC209917
Remote Similarity	0.66	NPC196251
Remote Similarity	0.66	NPC63199
Remote Similarity	0.66	NPC103119
Remote Similarity	0.66	NPC175474
Remote Similarity	0.66	NPC111602
Remote Similarity	0.6598	NPC475607
Remote Similarity	0.6598	NPC134586
Remote Similarity	0.6597	NPC317430
Remote Similarity	0.6592	NPC472241
Remote Similarity	0.6589	NPC146976
Remote Similarity	0.6588	NPC61038
Remote Similarity	0.6584	NPC216550
Remote Similarity	0.658	NPC259545
Remote Similarity	0.6576	NPC313889
Remote Similarity	0.6575	NPC322482
Remote Similarity	0.6571	NPC244741
Remote Similarity	0.6569	NPC245916
Remote Similarity	0.6569	NPC109922
Remote Similarity	0.6567	NPC83111

Drug Structure

NPD3315 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 F 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 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 26 2 0 0 0 0 19 24 2 3 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009126
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11610526
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.14
ALogP	0.5117
MLogP	2.67
XLogP	3.349
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	65.79
RO5 Violation	0