NPASS drugs

Drug Information

Drug ID:	NPD5838
Drug Name:	Liafensine
Molecular Formula:	C24H22N4
Canonical SMILES:	CN1Cc2cc(ccc2[C@@H](C1)c1ccc2c(c1)cccc2)c1ccc(=N)[nH]n1
Standard InCHI:	InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1
Standard InCHIKey:	VCIBGDSRPUOBOG-QFIPXVFZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5838

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	492
0.1-0.2	3109
0.2-0.3	11076
0.3-0.4	11575
0.4-0.5	3884
0.5-0.6	713
0.6-0.7	38
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	0.7377	NPC239854
Intermediate Similarity	0.7059	NPC470926
Intermediate Similarity	0.7025	NPC329430
Remote Similarity	0.6815	NPC313449
Remote Similarity	0.6803	NPC469330
Remote Similarity	0.6803	NPC322040
Remote Similarity	0.6667	NPC474695
Remote Similarity	0.6525	NPC104070
Remote Similarity	0.65	NPC258046
Remote Similarity	0.6449	NPC192209
Remote Similarity	0.6446	NPC60408
Remote Similarity	0.637	NPC9856
Remote Similarity	0.6333	NPC169016
Remote Similarity	0.6286	NPC264580
Remote Similarity	0.6277	NPC187036
Remote Similarity	0.6269	NPC302790
Remote Similarity	0.6268	NPC475915
Remote Similarity	0.6231	NPC474582
Remote Similarity	0.6226	NPC33421
Remote Similarity	0.6226	NPC206592
Remote Similarity	0.6196	NPC475990
Remote Similarity	0.6187	NPC288232
Remote Similarity	0.6178	NPC469735
Remote Similarity	0.6164	NPC252794
Remote Similarity	0.6159	NPC296163
Remote Similarity	0.6139	NPC469740
Remote Similarity	0.6135	NPC193740
Remote Similarity	0.6116	NPC119677
Remote Similarity	0.6066	NPC133162
Remote Similarity	0.6061	NPC291610
Remote Similarity	0.6056	NPC320656
Remote Similarity	0.6043	NPC314141
Remote Similarity	0.6042	NPC314192
Remote Similarity	0.6026	NPC101165
Remote Similarity	0.6	NPC206819
Remote Similarity	0.6	NPC315216
Remote Similarity	0.6	NPC221786
Remote Similarity	0.6	NPC56765
Remote Similarity	0.6	NPC318065
Remote Similarity	0.6	NPC473498
Remote Similarity	0.6	NPC474880
Remote Similarity	0.597	NPC275467
Remote Similarity	0.5969	NPC108339
Remote Similarity	0.5964	NPC44773
Remote Similarity	0.5964	NPC215584
Remote Similarity	0.5964	NPC229173
Remote Similarity	0.5962	NPC312092
Remote Similarity	0.5956	NPC434
Remote Similarity	0.5956	NPC79618
Remote Similarity	0.5939	NPC167635
Remote Similarity	0.5935	NPC314102
Remote Similarity	0.5935	NPC251722
Remote Similarity	0.5932	NPC271642
Remote Similarity	0.5931	NPC273830
Remote Similarity	0.5924	NPC59084
Remote Similarity	0.5923	NPC471319
Remote Similarity	0.5923	NPC471320
Remote Similarity	0.5917	NPC159661
Remote Similarity	0.5912	NPC77294
Remote Similarity	0.5912	NPC164802
Remote Similarity	0.5906	NPC201634
Remote Similarity	0.5906	NPC478079
Remote Similarity	0.5901	NPC21605
Remote Similarity	0.5894	NPC126458
Remote Similarity	0.5893	NPC90723
Remote Similarity	0.5891	NPC7067
Remote Similarity	0.5886	NPC473868
Remote Similarity	0.5886	NPC63157
Remote Similarity	0.5878	NPC122718
Remote Similarity	0.5868	NPC50063
Remote Similarity	0.5855	NPC53044
Remote Similarity	0.5849	NPC20144
Remote Similarity	0.5847	NPC307195
Remote Similarity	0.5847	NPC98976
Remote Similarity	0.5833	NPC66270
Remote Similarity	0.5833	NPC12857
Remote Similarity	0.5833	NPC245896
Remote Similarity	0.5823	NPC2949
Remote Similarity	0.5817	NPC475450
Remote Similarity	0.5813	NPC116519
Remote Similarity	0.5808	NPC41257
Remote Similarity	0.5806	NPC198988
Remote Similarity	0.5802	NPC477134
Remote Similarity	0.5796	NPC169433
Remote Similarity	0.5793	NPC470233
Remote Similarity	0.5783	NPC51054
Remote Similarity	0.5782	NPC109151
Remote Similarity	0.5779	NPC473930
Remote Similarity	0.5776	NPC204141
Remote Similarity	0.5775	NPC246904
Remote Similarity	0.5772	NPC79698
Remote Similarity	0.5763	NPC96835
Remote Similarity	0.5763	NPC258492
Remote Similarity	0.5762	NPC40488
Remote Similarity	0.5759	NPC88097
Remote Similarity	0.5758	NPC311242
Remote Similarity	0.5756	NPC474897
Remote Similarity	0.5752	NPC475428
Remote Similarity	0.5752	NPC282398
Remote Similarity	0.5752	NPC22079
Remote Similarity	0.575	NPC98269
Remote Similarity	0.575	NPC290638
Remote Similarity	0.575	NPC325662
Remote Similarity	0.575	NPC3190
Remote Similarity	0.575	NPC249018
Remote Similarity	0.5749	NPC286427
Remote Similarity	0.5734	NPC317031
Remote Similarity	0.5732	NPC125746
Remote Similarity	0.5723	NPC476219
Remote Similarity	0.5714	NPC276699
Remote Similarity	0.5714	NPC6436
Remote Similarity	0.5706	NPC144863
Remote Similarity	0.5696	NPC243162
Remote Similarity	0.5691	NPC231986
Remote Similarity	0.5686	NPC473587
Remote Similarity	0.5685	NPC162689
Remote Similarity	0.5685	NPC54102
Remote Similarity	0.568	NPC122141
Remote Similarity	0.5678	NPC54269
Remote Similarity	0.5669	NPC473031
Remote Similarity	0.5669	NPC325252
Remote Similarity	0.5667	NPC139658
Remote Similarity	0.5667	NPC52764
Remote Similarity	0.5665	NPC194411
Remote Similarity	0.5659	NPC191444
Remote Similarity	0.5652	NPC477977
Remote Similarity	0.5649	NPC473962
Remote Similarity	0.5647	NPC216816
Remote Similarity	0.5647	NPC469741
Remote Similarity	0.5646	NPC326232
Remote Similarity	0.5644	NPC143872
Remote Similarity	0.5636	NPC92541
Remote Similarity	0.5629	NPC476297
Remote Similarity	0.5625	NPC280852
Remote Similarity	0.5625	NPC473573
Remote Similarity	0.5625	NPC470925
Remote Similarity	0.5622	NPC476565
Remote Similarity	0.5621	NPC473762
Remote Similarity	0.5616	NPC81561
Remote Similarity	0.5613	NPC179365
Remote Similarity	0.561	NPC253883
Remote Similarity	0.561	NPC90844
Remote Similarity	0.561	NPC477974
Remote Similarity	0.561	NPC95075
Remote Similarity	0.5608	NPC215519
Remote Similarity	0.5606	NPC161972
Remote Similarity	0.5606	NPC303045
Remote Similarity	0.5602	NPC117032

Drug Structure

NPD5838 OpenBabel08211708292D 30 34 0 0 1 0 0 0 0 0999 V2000 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 -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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 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 0.8660 -0.5000 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 3.4641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 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 16 2 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 18 1 6 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003090
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	58212050
ChEBI
CAS Number

Drug Properties

Molecular Weight	366.18
ALogP	-0.2234
MLogP	3.66
XLogP	7.871
HDA	4
HBD	2
Rotatable Bonds	3
TPSA	51.48
RO5 Violation	1