NPASS drugs

Drug Information

Drug ID:	NPD5810
Drug Name:	CNS-1237
Molecular Formula:	C24H19N3O
Canonical SMILES:	COc1ccc(c2c1cccc2)NC(=N)Nc1ccc2c3c1cccc3C=C2
Standard InCHI:	InChI=1S/C24H19N3O/c1-28-22-14-13-20(17-6-2-3-7-18(17)22)26-24(25)27-21-12-11-16-10-9-15-5-4-8-19(21)23(15)16/h2-14H,1H3,(H3,25,26,27)
Standard InCHIKey:	RZCWHDYNSGVBFW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5810

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	427
0.1-0.2	1861
0.2-0.3	9358
0.3-0.4	3370
0.4-0.5	11236
0.5-0.6	4027
0.6-0.7	579
0.7-0.8	31
0.8-0.85	1
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	0.8222	NPC79213
Intermediate Similarity	0.7989	NPC261388
Intermediate Similarity	0.7914	NPC25897
Intermediate Similarity	0.7654	NPC285941
Intermediate Similarity	0.7487	NPC212163
Intermediate Similarity	0.7432	NPC190461
Intermediate Similarity	0.7409	NPC295676
Intermediate Similarity	0.7405	NPC249405
Intermediate Similarity	0.7366	NPC33902
Intermediate Similarity	0.7366	NPC276674
Intermediate Similarity	0.7296	NPC156728
Intermediate Similarity	0.7296	NPC244606
Intermediate Similarity	0.7249	NPC312531
Intermediate Similarity	0.7238	NPC85482
Intermediate Similarity	0.7214	NPC473180
Intermediate Similarity	0.7196	NPC320088
Intermediate Similarity	0.7166	NPC179704
Intermediate Similarity	0.7158	NPC474904
Intermediate Similarity	0.715	NPC201697
Intermediate Similarity	0.715	NPC473181
Intermediate Similarity	0.7136	NPC193777
Intermediate Similarity	0.7114	NPC199667
Intermediate Similarity	0.7097	NPC287588
Intermediate Similarity	0.7097	NPC265383
Intermediate Similarity	0.7095	NPC230942
Intermediate Similarity	0.7095	NPC315498
Intermediate Similarity	0.7079	NPC208284
Intermediate Similarity	0.7059	NPC260118
Intermediate Similarity	0.7021	NPC192939
Intermediate Similarity	0.7021	NPC311936
Intermediate Similarity	0.7021	NPC215747
Intermediate Similarity	0.701	NPC131017
Remote Similarity	0.6989	NPC13397
Remote Similarity	0.6985	NPC162484
Remote Similarity	0.6984	NPC119579
Remote Similarity	0.6983	NPC126519
Remote Similarity	0.6983	NPC203784
Remote Similarity	0.6983	NPC170503
Remote Similarity	0.6981	NPC252251
Remote Similarity	0.6965	NPC222561
Remote Similarity	0.6961	NPC48353
Remote Similarity	0.6959	NPC470090
Remote Similarity	0.6947	NPC28425
Remote Similarity	0.6927	NPC246700
Remote Similarity	0.6916	NPC477531
Remote Similarity	0.689	NPC86078
Remote Similarity	0.6875	NPC219170
Remote Similarity	0.6875	NPC180253
Remote Similarity	0.6872	NPC302001
Remote Similarity	0.6872	NPC78284
Remote Similarity	0.6869	NPC209174
Remote Similarity	0.686	NPC470925
Remote Similarity	0.6859	NPC276060
Remote Similarity	0.6831	NPC24954
Remote Similarity	0.6811	NPC86144
Remote Similarity	0.6811	NPC304659
Remote Similarity	0.6804	NPC296742
Remote Similarity	0.68	NPC267423
Remote Similarity	0.6796	NPC94157
Remote Similarity	0.6788	NPC21425
Remote Similarity	0.6788	NPC69213
Remote Similarity	0.6777	NPC280799
Remote Similarity	0.676	NPC81733
Remote Similarity	0.676	NPC326316
Remote Similarity	0.6754	NPC176127
Remote Similarity	0.6753	NPC128751
Remote Similarity	0.6753	NPC242928
Remote Similarity	0.6753	NPC22928
Remote Similarity	0.6753	NPC224293
Remote Similarity	0.6734	NPC72211
Remote Similarity	0.6734	NPC193906
Remote Similarity	0.6734	NPC23080
Remote Similarity	0.6731	NPC298449
Remote Similarity	0.6729	NPC227908
Remote Similarity	0.672	NPC476573
Remote Similarity	0.672	NPC35627
Remote Similarity	0.672	NPC81247
Remote Similarity	0.6718	NPC112676
Remote Similarity	0.6718	NPC469497
Remote Similarity	0.6718	NPC474059
Remote Similarity	0.6718	NPC106833
Remote Similarity	0.6717	NPC70259
Remote Similarity	0.6717	NPC162653
Remote Similarity	0.6703	NPC189470
Remote Similarity	0.6703	NPC29647
Remote Similarity	0.6684	NPC475411
Remote Similarity	0.6683	NPC70956
Remote Similarity	0.6683	NPC153042
Remote Similarity	0.6683	NPC476465
Remote Similarity	0.6683	NPC243834
Remote Similarity	0.6682	NPC473179
Remote Similarity	0.6667	NPC473432
Remote Similarity	0.6667	NPC329793
Remote Similarity	0.6667	NPC93653
Remote Similarity	0.6667	NPC205934
Remote Similarity	0.6667	NPC237227
Remote Similarity	0.6667	NPC477186
Remote Similarity	0.6667	NPC79328
Remote Similarity	0.6667	NPC43787
Remote Similarity	0.665	NPC141915
Remote Similarity	0.665	NPC280964
Remote Similarity	0.665	NPC17677
Remote Similarity	0.665	NPC114335
Remote Similarity	0.665	NPC223427
Remote Similarity	0.6649	NPC70172
Remote Similarity	0.6649	NPC70092
Remote Similarity	0.6634	NPC308943
Remote Similarity	0.663	NPC7393
Remote Similarity	0.6621	NPC473182
Remote Similarity	0.6618	NPC25961
Remote Similarity	0.6614	NPC6152
Remote Similarity	0.6603	NPC478074
Remote Similarity	0.6602	NPC90185
Remote Similarity	0.6602	NPC207873
Remote Similarity	0.6602	NPC100573
Remote Similarity	0.6596	NPC126676
Remote Similarity	0.6596	NPC471604
Remote Similarity	0.6596	NPC204947
Remote Similarity	0.6596	NPC469671
Remote Similarity	0.6595	NPC160298
Remote Similarity	0.6595	NPC266753
Remote Similarity	0.6595	NPC232924
Remote Similarity	0.6595	NPC477559
Remote Similarity	0.6595	NPC306902
Remote Similarity	0.6583	NPC29472
Remote Similarity	0.6576	NPC476572
Remote Similarity	0.6574	NPC202503
Remote Similarity	0.6573	NPC132642
Remote Similarity	0.6566	NPC294244
Remote Similarity	0.6557	NPC99659
Remote Similarity	0.6557	NPC26850
Remote Similarity	0.6557	NPC325871
Remote Similarity	0.6557	NPC469428
Remote Similarity	0.6548	NPC76748
Remote Similarity	0.6545	NPC66341
Remote Similarity	0.6545	NPC477020
Remote Similarity	0.6545	NPC192135
Remote Similarity	0.6544	NPC473185
Remote Similarity	0.6542	NPC477532
Remote Similarity	0.6536	NPC253883
Remote Similarity	0.6536	NPC90844
Remote Similarity	0.6536	NPC95075
Remote Similarity	0.6528	NPC472163
Remote Similarity	0.6528	NPC474798
Remote Similarity	0.6526	NPC26240
Remote Similarity	0.6526	NPC69712
Remote Similarity	0.6526	NPC477562
Remote Similarity	0.6526	NPC312872
Remote Similarity	0.6526	NPC152212
Remote Similarity	0.652	NPC475112
Remote Similarity	0.652	NPC475085
Remote Similarity	0.652	NPC291535
Remote Similarity	0.6515	NPC92111
Remote Similarity	0.651	NPC88363
Remote Similarity	0.6509	NPC471321
Remote Similarity	0.6509	NPC471306
Remote Similarity	0.6505	NPC139506
Remote Similarity	0.6505	NPC300156
Remote Similarity	0.6505	NPC292143
Remote Similarity	0.6505	NPC166014
Remote Similarity	0.6505	NPC45190
Remote Similarity	0.6505	NPC27410
Remote Similarity	0.6502	NPC11017
Remote Similarity	0.6497	NPC296527
Remote Similarity	0.6495	NPC267408
Remote Similarity	0.6495	NPC477533
Remote Similarity	0.6493	NPC55470
Remote Similarity	0.6489	NPC225774
Remote Similarity	0.6489	NPC209377
Remote Similarity	0.6488	NPC159101
Remote Similarity	0.6477	NPC112575
Remote Similarity	0.6477	NPC283810
Remote Similarity	0.6471	NPC471489
Remote Similarity	0.6471	NPC476044
Remote Similarity	0.6464	NPC219162
Remote Similarity	0.6462	NPC474506
Remote Similarity	0.6462	NPC32413
Remote Similarity	0.6459	NPC471304
Remote Similarity	0.6456	NPC470930
Remote Similarity	0.6455	NPC223077
Remote Similarity	0.6455	NPC219341
Remote Similarity	0.6455	NPC56887
Remote Similarity	0.6455	NPC476432
Remote Similarity	0.6455	NPC195392
Remote Similarity	0.6455	NPC24264
Remote Similarity	0.6455	NPC475253
Remote Similarity	0.6455	NPC193853
Remote Similarity	0.6453	NPC325568
Remote Similarity	0.6453	NPC128823
Remote Similarity	0.645	NPC307963
Remote Similarity	0.6444	NPC144863
Remote Similarity	0.6443	NPC23219
Remote Similarity	0.6436	NPC1229
Remote Similarity	0.6436	NPC475393
Remote Similarity	0.6429	NPC49184
Remote Similarity	0.6425	NPC477558
Remote Similarity	0.6425	NPC476106
Remote Similarity	0.6422	NPC138830
Remote Similarity	0.6421	NPC298979
Remote Similarity	0.6421	NPC247389

Drug Structure

NPD5810 OpenBabel08211708292D 31 35 0 0 0 0 0 0 0 0999 V2000 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -3.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 5.2536 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6057 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -1.6891 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -1.2573 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	365.15
ALogP	-0.0535
MLogP	3.66
XLogP	8.352
HDA	3
HBD	3
Rotatable Bonds	6
TPSA	57.14
RO5 Violation	1