NPASS drugs

Drug Information

Drug ID:	NPD6393
Drug Name:
Molecular Formula:	C25H36N4O2
Canonical SMILES:	CC(Oc1ccccc1N1CCN(CC1)Cc1ccc(n1C)CN1CCCCC1=O)C
Standard InCHI:	InChI=1S/C25H36N4O2/c1-20(2)31-24-9-5-4-8-23(24)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
Standard InCHIKey:	BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6393

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	273
0.1-0.2	3031
0.2-0.3	9588
0.3-0.4	7878
0.4-0.5	6897
0.5-0.6	2483
0.6-0.7	697
0.7-0.8	43
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	0.7676	NPC118776
Intermediate Similarity	0.7438	NPC264176
Intermediate Similarity	0.7438	NPC472098
Intermediate Similarity	0.7435	NPC110741
Intermediate Similarity	0.7377	NPC1527
Intermediate Similarity	0.7327	NPC287208
Intermediate Similarity	0.7295	NPC305984
Intermediate Similarity	0.7291	NPC469589
Intermediate Similarity	0.7277	NPC316403
Intermediate Similarity	0.7248	NPC474183
Intermediate Similarity	0.7243	NPC476518
Intermediate Similarity	0.723	NPC186351
Intermediate Similarity	0.7228	NPC472111
Intermediate Similarity	0.7222	NPC329631
Intermediate Similarity	0.7211	NPC219963
Intermediate Similarity	0.7204	NPC121658
Intermediate Similarity	0.7204	NPC14651
Intermediate Similarity	0.719	NPC472099
Intermediate Similarity	0.7188	NPC20249
Intermediate Similarity	0.7143	NPC313804
Intermediate Similarity	0.7143	NPC315804
Intermediate Similarity	0.7123	NPC184680
Intermediate Similarity	0.712	NPC266551
Intermediate Similarity	0.712	NPC161887
Intermediate Similarity	0.712	NPC118511
Intermediate Similarity	0.7115	NPC50562
Intermediate Similarity	0.7091	NPC470785
Intermediate Similarity	0.7081	NPC152768
Intermediate Similarity	0.7081	NPC67658
Intermediate Similarity	0.7081	NPC148183
Intermediate Similarity	0.7079	NPC295898
Intermediate Similarity	0.7074	NPC111624
Intermediate Similarity	0.707	NPC257851
Intermediate Similarity	0.7062	NPC168209
Intermediate Similarity	0.7059	NPC471736
Intermediate Similarity	0.703	NPC470586
Intermediate Similarity	0.7028	NPC128115
Intermediate Similarity	0.702	NPC226202
Intermediate Similarity	0.7014	NPC470784
Intermediate Similarity	0.7014	NPC303658
Intermediate Similarity	0.7011	NPC285635
Intermediate Similarity	0.7	NPC286195
Intermediate Similarity	0.7	NPC267928
Remote Similarity	0.699	NPC308392
Remote Similarity	0.699	NPC82548
Remote Similarity	0.6986	NPC476287
Remote Similarity	0.6973	NPC177404
Remote Similarity	0.6963	NPC175150
Remote Similarity	0.6963	NPC243633
Remote Similarity	0.6961	NPC475774
Remote Similarity	0.6957	NPC174672
Remote Similarity	0.6957	NPC174758
Remote Similarity	0.6948	NPC323969
Remote Similarity	0.6935	NPC198673
Remote Similarity	0.6934	NPC197141
Remote Similarity	0.6923	NPC26872
Remote Similarity	0.6913	NPC472435
Remote Similarity	0.6909	NPC141053
Remote Similarity	0.6905	NPC469592
Remote Similarity	0.6905	NPC471080
Remote Similarity	0.6902	NPC26850
Remote Similarity	0.6898	NPC21638
Remote Similarity	0.6897	NPC472436
Remote Similarity	0.6881	NPC168911
Remote Similarity	0.6878	NPC476138
Remote Similarity	0.6878	NPC245816
Remote Similarity	0.6869	NPC134079
Remote Similarity	0.6868	NPC284348
Remote Similarity	0.6858	NPC472434
Remote Similarity	0.6845	NPC118832
Remote Similarity	0.6845	NPC47059
Remote Similarity	0.6845	NPC264166
Remote Similarity	0.6845	NPC329708
Remote Similarity	0.6845	NPC274291
Remote Similarity	0.6845	NPC165349
Remote Similarity	0.6842	NPC258773
Remote Similarity	0.683	NPC477586
Remote Similarity	0.683	NPC477585
Remote Similarity	0.683	NPC477588
Remote Similarity	0.683	NPC477590
Remote Similarity	0.6825	NPC74562
Remote Similarity	0.6825	NPC316181
Remote Similarity	0.6825	NPC151781
Remote Similarity	0.6822	NPC17565
Remote Similarity	0.6814	NPC19872
Remote Similarity	0.681	NPC146418
Remote Similarity	0.6804	NPC311906
Remote Similarity	0.6798	NPC239954
Remote Similarity	0.6798	NPC127085
Remote Similarity	0.6796	NPC257142
Remote Similarity	0.6788	NPC14325
Remote Similarity	0.6788	NPC283152
Remote Similarity	0.6788	NPC28848
Remote Similarity	0.6788	NPC211997
Remote Similarity	0.6787	NPC473186
Remote Similarity	0.6787	NPC469554
Remote Similarity	0.6777	NPC94157
Remote Similarity	0.6777	NPC26679
Remote Similarity	0.6776	NPC469594
Remote Similarity	0.6774	NPC65277
Remote Similarity	0.6768	NPC206251
Remote Similarity	0.6768	NPC74382
Remote Similarity	0.6766	NPC84853
Remote Similarity	0.6765	NPC187558
Remote Similarity	0.6762	NPC471304
Remote Similarity	0.6761	NPC274982
Remote Similarity	0.676	NPC470394
Remote Similarity	0.676	NPC470403
Remote Similarity	0.676	NPC470404
Remote Similarity	0.6754	NPC471648
Remote Similarity	0.6741	NPC477587
Remote Similarity	0.6741	NPC477589
Remote Similarity	0.674	NPC75179
Remote Similarity	0.6736	NPC134586
Remote Similarity	0.6732	NPC329793
Remote Similarity	0.6731	NPC472286
Remote Similarity	0.6731	NPC472287
Remote Similarity	0.6727	NPC194740
Remote Similarity	0.6727	NPC314954
Remote Similarity	0.6726	NPC39370
Remote Similarity	0.6717	NPC66210
Remote Similarity	0.6701	NPC320394
Remote Similarity	0.6701	NPC258480
Remote Similarity	0.6699	NPC53344
Remote Similarity	0.6698	NPC131885
Remote Similarity	0.6685	NPC470395
Remote Similarity	0.6684	NPC312872
Remote Similarity	0.6683	NPC475190
Remote Similarity	0.6682	NPC157931
Remote Similarity	0.6682	NPC290689
Remote Similarity	0.6682	NPC269367
Remote Similarity	0.6667	NPC315257
Remote Similarity	0.6667	NPC288987
Remote Similarity	0.6667	NPC472107
Remote Similarity	0.6667	NPC26543
Remote Similarity	0.6667	NPC42591
Remote Similarity	0.6667	NPC475910
Remote Similarity	0.6667	NPC79062
Remote Similarity	0.6652	NPC471762
Remote Similarity	0.6652	NPC99891
Remote Similarity	0.6652	NPC66777
Remote Similarity	0.6651	NPC474145
Remote Similarity	0.6651	NPC475841
Remote Similarity	0.665	NPC143533
Remote Similarity	0.665	NPC224327
Remote Similarity	0.6649	NPC25899
Remote Similarity	0.6638	NPC133609
Remote Similarity	0.6637	NPC101543
Remote Similarity	0.6636	NPC319232
Remote Similarity	0.6636	NPC24370
Remote Similarity	0.6636	NPC132642
Remote Similarity	0.6635	NPC185782
Remote Similarity	0.6633	NPC311858
Remote Similarity	0.6631	NPC116573
Remote Similarity	0.6623	NPC72905
Remote Similarity	0.662	NPC96321
Remote Similarity	0.662	NPC473041
Remote Similarity	0.662	NPC314270
Remote Similarity	0.6614	NPC79911
Remote Similarity	0.6602	NPC4071
Remote Similarity	0.6602	NPC476578
Remote Similarity	0.6602	NPC220408
Remote Similarity	0.6602	NPC476582
Remote Similarity	0.6592	NPC476999
Remote Similarity	0.6592	NPC475253
Remote Similarity	0.6583	NPC241025
Remote Similarity	0.6575	NPC216612
Remote Similarity	0.6573	NPC187501
Remote Similarity	0.657	NPC329747
Remote Similarity	0.6567	NPC111602
Remote Similarity	0.6567	NPC63199
Remote Similarity	0.6567	NPC102338
Remote Similarity	0.6567	NPC196251
Remote Similarity	0.6567	NPC242928
Remote Similarity	0.6564	NPC288943
Remote Similarity	0.6562	NPC196718
Remote Similarity	0.6561	NPC120798
Remote Similarity	0.6558	NPC16066
Remote Similarity	0.6558	NPC477979
Remote Similarity	0.6553	NPC212213
Remote Similarity	0.6552	NPC469961
Remote Similarity	0.655	NPC478077
Remote Similarity	0.655	NPC204385
Remote Similarity	0.6548	NPC15840
Remote Similarity	0.6548	NPC168486
Remote Similarity	0.6548	NPC222592
Remote Similarity	0.6545	NPC254700
Remote Similarity	0.654	NPC313189
Remote Similarity	0.6538	NPC189079
Remote Similarity	0.6537	NPC245916
Remote Similarity	0.6535	NPC475816
Remote Similarity	0.6533	NPC220852
Remote Similarity	0.6533	NPC473105
Remote Similarity	0.6533	NPC472119
Remote Similarity	0.6533	NPC323752
Remote Similarity	0.6532	NPC478078
Remote Similarity	0.6532	NPC304307
Remote Similarity	0.6532	NPC118559
Remote Similarity	0.6532	NPC124920
Remote Similarity	0.6532	NPC34580

Drug Structure

NPD6393 OpenBabel08211709092D 31 34 0 0 0 0 0 0 0 0999 V2000 6.9638 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -2.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -1.9250 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 -1.4013 1.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 31 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011854
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9910257
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.28
ALogP	-1.0548
MLogP	3.55
XLogP	3.454
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	40.95
RO5 Violation	0