NPASS drugs

Drug Information

Drug ID:	NPD6245
Drug Name:	Mk-6913
Molecular Formula:	C25H27N3O2
Canonical SMILES:	O=C1CC[C@@]2(C(=C1)c1ccc3c(c1C2)nnn3C(C)(C)C)CCOc1ccccc1
Standard InCHI:	InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3/t25-/m1/s1
Standard InCHIKey:	LYLIIGQPIKTONH-RUZDIDTESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6245

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	370
0.1-0.2	1592
0.2-0.3	5734
0.3-0.4	6677
0.4-0.5	12099
0.5-0.6	3611
0.6-0.7	794
0.7-0.8	13
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	0.7339	NPC280799
Intermediate Similarity	0.7136	NPC225279
Intermediate Similarity	0.713	NPC264176
Intermediate Similarity	0.7104	NPC198503
Intermediate Similarity	0.7089	NPC45190
Intermediate Similarity	0.7062	NPC470586
Intermediate Similarity	0.7059	NPC323969
Intermediate Similarity	0.7056	NPC249583
Intermediate Similarity	0.7051	NPC472098
Intermediate Similarity	0.7031	NPC26850
Intermediate Similarity	0.7009	NPC300156
Intermediate Similarity	0.7004	NPC474688
Intermediate Similarity	0.7	NPC72211
Remote Similarity	0.6996	NPC144452
Remote Similarity	0.6981	NPC476044
Remote Similarity	0.6977	NPC4687
Remote Similarity	0.6959	NPC471304
Remote Similarity	0.6948	NPC295898
Remote Similarity	0.6943	NPC329631
Remote Similarity	0.6927	NPC187501
Remote Similarity	0.6926	NPC6786
Remote Similarity	0.6916	NPC223427
Remote Similarity	0.6912	NPC201697
Remote Similarity	0.6906	NPC86078
Remote Similarity	0.6906	NPC472099
Remote Similarity	0.6905	NPC70259
Remote Similarity	0.69	NPC312872
Remote Similarity	0.6895	NPC310211
Remote Similarity	0.6895	NPC308137
Remote Similarity	0.6895	NPC38237
Remote Similarity	0.6881	NPC470020
Remote Similarity	0.6881	NPC199667
Remote Similarity	0.6875	NPC26872
Remote Similarity	0.6866	NPC82548
Remote Similarity	0.6857	NPC205934
Remote Similarity	0.6857	NPC43787
Remote Similarity	0.6854	NPC11017
Remote Similarity	0.6849	NPC87413
Remote Similarity	0.6842	NPC274640
Remote Similarity	0.6837	NPC162484
Remote Similarity	0.6835	NPC174758
Remote Similarity	0.6835	NPC473181
Remote Similarity	0.683	NPC150239
Remote Similarity	0.6828	NPC470018
Remote Similarity	0.6824	NPC101350
Remote Similarity	0.682	NPC314297
Remote Similarity	0.682	NPC315545
Remote Similarity	0.6818	NPC48353
Remote Similarity	0.6818	NPC473180
Remote Similarity	0.6816	NPC96321
Remote Similarity	0.6816	NPC473041
Remote Similarity	0.6814	NPC122436
Remote Similarity	0.6814	NPC118776
Remote Similarity	0.6804	NPC269367
Remote Similarity	0.6802	NPC148183
Remote Similarity	0.6802	NPC152768
Remote Similarity	0.6798	NPC74575
Remote Similarity	0.6791	NPC475085
Remote Similarity	0.6791	NPC475112
Remote Similarity	0.6791	NPC291535
Remote Similarity	0.6789	NPC470931
Remote Similarity	0.6789	NPC287208
Remote Similarity	0.6787	NPC39500
Remote Similarity	0.6781	NPC235685
Remote Similarity	0.6774	NPC313345
Remote Similarity	0.6774	NPC313796
Remote Similarity	0.6774	NPC476106
Remote Similarity	0.6774	NPC315638
Remote Similarity	0.6774	NPC314855
Remote Similarity	0.6773	NPC9894
Remote Similarity	0.6771	NPC169402
Remote Similarity	0.6771	NPC305984
Remote Similarity	0.6766	NPC475844
Remote Similarity	0.6763	NPC204385
Remote Similarity	0.6763	NPC90415
Remote Similarity	0.6758	NPC174672
Remote Similarity	0.6758	NPC284102
Remote Similarity	0.6757	NPC116238
Remote Similarity	0.6754	NPC227908
Remote Similarity	0.6753	NPC473186
Remote Similarity	0.6753	NPC49547
Remote Similarity	0.6749	NPC283152
Remote Similarity	0.6744	NPC267423
Remote Similarity	0.6743	NPC193777
Remote Similarity	0.6742	NPC474428
Remote Similarity	0.6741	NPC247803
Remote Similarity	0.6741	NPC46561
Remote Similarity	0.6732	NPC206201
Remote Similarity	0.6731	NPC21425
Remote Similarity	0.6727	NPC314834
Remote Similarity	0.6714	NPC70956
Remote Similarity	0.6714	NPC267928
Remote Similarity	0.6714	NPC243834
Remote Similarity	0.6712	NPC470280
Remote Similarity	0.6711	NPC208084
Remote Similarity	0.67	NPC56618
Remote Similarity	0.6699	NPC242928
Remote Similarity	0.6699	NPC243058
Remote Similarity	0.6697	NPC208284
Remote Similarity	0.6696	NPC216612
Remote Similarity	0.6695	NPC39370
Remote Similarity	0.6682	NPC16066
Remote Similarity	0.6681	NPC132329
Remote Similarity	0.6667	NPC303658
Remote Similarity	0.6667	NPC473187
Remote Similarity	0.6667	NPC51388
Remote Similarity	0.6667	NPC322482
Remote Similarity	0.6667	NPC184408
Remote Similarity	0.6667	NPC124300
Remote Similarity	0.6667	NPC203635
Remote Similarity	0.6652	NPC60621
Remote Similarity	0.6652	NPC157931
Remote Similarity	0.6652	NPC187145
Remote Similarity	0.6652	NPC274982
Remote Similarity	0.6651	NPC314648
Remote Similarity	0.6651	NPC475190
Remote Similarity	0.6639	NPC291609
Remote Similarity	0.6638	NPC472061
Remote Similarity	0.6638	NPC474701
Remote Similarity	0.6638	NPC21638
Remote Similarity	0.6637	NPC476287
Remote Similarity	0.6636	NPC39679
Remote Similarity	0.6623	NPC194740
Remote Similarity	0.6623	NPC252251
Remote Similarity	0.6623	NPC471762
Remote Similarity	0.6622	NPC293151
Remote Similarity	0.6621	NPC472111
Remote Similarity	0.662	NPC131017
Remote Similarity	0.662	NPC176538
Remote Similarity	0.6619	NPC110741
Remote Similarity	0.6618	NPC176127
Remote Similarity	0.661	NPC131486
Remote Similarity	0.6608	NPC174760
Remote Similarity	0.6603	NPC160381
Remote Similarity	0.6603	NPC194040
Remote Similarity	0.6596	NPC470017
Remote Similarity	0.6591	NPC53344
Remote Similarity	0.659	NPC232727
Remote Similarity	0.6587	NPC84478
Remote Similarity	0.6584	NPC477888
Remote Similarity	0.6583	NPC177404
Remote Similarity	0.6583	NPC310618
Remote Similarity	0.6581	NPC141053
Remote Similarity	0.658	NPC257851
Remote Similarity	0.658	NPC478078
Remote Similarity	0.6579	NPC310118
Remote Similarity	0.6577	NPC167860
Remote Similarity	0.6577	NPC123976
Remote Similarity	0.6575	NPC470930
Remote Similarity	0.6574	NPC18487
Remote Similarity	0.6574	NPC128823
Remote Similarity	0.6573	NPC198673
Remote Similarity	0.657	NPC165964
Remote Similarity	0.6568	NPC470022
Remote Similarity	0.6567	NPC477531
Remote Similarity	0.6567	NPC260434
Remote Similarity	0.6565	NPC179287
Remote Similarity	0.6565	NPC473449
Remote Similarity	0.6564	NPC298436
Remote Similarity	0.6562	NPC324361
Remote Similarity	0.6562	NPC236668
Remote Similarity	0.6562	NPC31700
Remote Similarity	0.656	NPC227824
Remote Similarity	0.6555	NPC313886
Remote Similarity	0.655	NPC118511
Remote Similarity	0.6547	NPC220337
Remote Similarity	0.6544	NPC329747
Remote Similarity	0.6544	NPC19872
Remote Similarity	0.6544	NPC475151
Remote Similarity	0.6543	NPC67401
Remote Similarity	0.6538	NPC475720
Remote Similarity	0.6538	NPC474192
Remote Similarity	0.6537	NPC84347
Remote Similarity	0.6537	NPC288943
Remote Similarity	0.6535	NPC477533
Remote Similarity	0.6535	NPC128115
Remote Similarity	0.6533	NPC146976
Remote Similarity	0.6533	NPC285635
Remote Similarity	0.6532	NPC469589
Remote Similarity	0.6531	NPC200743
Remote Similarity	0.653	NPC476138
Remote Similarity	0.653	NPC475774
Remote Similarity	0.653	NPC245816
Remote Similarity	0.6529	NPC63971
Remote Similarity	0.6529	NPC91868
Remote Similarity	0.6528	NPC168911
Remote Similarity	0.6527	NPC473540
Remote Similarity	0.6524	NPC209174
Remote Similarity	0.6518	NPC294620
Remote Similarity	0.6518	NPC94157
Remote Similarity	0.6515	NPC72715
Remote Similarity	0.6512	NPC194967
Remote Similarity	0.6511	NPC180504
Remote Similarity	0.6509	NPC471593
Remote Similarity	0.6509	NPC110151
Remote Similarity	0.6507	NPC477532
Remote Similarity	0.6505	NPC219848
Remote Similarity	0.6504	NPC472589
Remote Similarity	0.6504	NPC322064
Remote Similarity	0.6502	NPC475165

Drug Structure

NPD6245 OpenBabel08211709092D 30 34 0 0 1 0 0 0 0 0999 V2000 1.6531 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 1.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 5.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 4.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 2.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 5.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 5.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 4.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 3.8686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3627 0.7863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.1019 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 -1.4836 6.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 29 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 13 1 1 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	401.21
ALogP	1.2452
MLogP	3.66
XLogP	4.792
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	57.01
RO5 Violation	0