NPASS drugs

Drug Information

Drug ID:	NPD7195
Drug Name:
Molecular Formula:	C29H30N4O2S
Canonical SMILES:	OCCN(C(=O)c1ccc(cc1)C(=C1CCN(CC1)Cc1cscn1)c1cccc2c1nccc2)C
Standard InCHI:	InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3
Standard InCHIKey:	ZJKUETLEJYCOBO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7195

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	350
0.1-0.2	2932
0.2-0.3	12375
0.3-0.4	11189
0.4-0.5	1600
0.5-0.6	1697
0.6-0.7	697
0.7-0.8	50
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	0.7662	NPC255909
Intermediate Similarity	0.7647	NPC294693
Intermediate Similarity	0.75	NPC253987
Intermediate Similarity	0.7487	NPC91895
Intermediate Similarity	0.7432	NPC19170
Intermediate Similarity	0.7352	NPC173344
Intermediate Similarity	0.7333	NPC297862
Intermediate Similarity	0.7318	NPC149014
Intermediate Similarity	0.7317	NPC103119
Intermediate Similarity	0.7309	NPC476817
Intermediate Similarity	0.7306	NPC470731
Intermediate Similarity	0.73	NPC157583
Intermediate Similarity	0.7296	NPC114637
Intermediate Similarity	0.7296	NPC56233
Intermediate Similarity	0.7282	NPC478182
Intermediate Similarity	0.7252	NPC77022
Intermediate Similarity	0.7228	NPC24864
Intermediate Similarity	0.722	NPC216221
Intermediate Similarity	0.7196	NPC317701
Intermediate Similarity	0.7163	NPC473763
Intermediate Similarity	0.7163	NPC117244
Intermediate Similarity	0.7149	NPC471192
Intermediate Similarity	0.7136	NPC135601
Intermediate Similarity	0.7136	NPC141612
Intermediate Similarity	0.7136	NPC17273
Intermediate Similarity	0.7128	NPC293487
Intermediate Similarity	0.7111	NPC312942
Intermediate Similarity	0.7111	NPC327095
Intermediate Similarity	0.7094	NPC11126
Intermediate Similarity	0.7094	NPC12649
Intermediate Similarity	0.7091	NPC6865
Intermediate Similarity	0.7091	NPC153980
Intermediate Similarity	0.708	NPC40455
Intermediate Similarity	0.7072	NPC470732
Intermediate Similarity	0.7053	NPC94752
Intermediate Similarity	0.7045	NPC72956
Intermediate Similarity	0.7044	NPC237188
Intermediate Similarity	0.7042	NPC474916
Intermediate Similarity	0.7039	NPC228835
Intermediate Similarity	0.7035	NPC478183
Intermediate Similarity	0.703	NPC469529
Intermediate Similarity	0.7014	NPC31385
Intermediate Similarity	0.7014	NPC75726
Intermediate Similarity	0.7014	NPC110602
Intermediate Similarity	0.7013	NPC165743
Intermediate Similarity	0.7005	NPC308931
Intermediate Similarity	0.7005	NPC99939
Intermediate Similarity	0.7005	NPC133003
Intermediate Similarity	0.7	NPC476460
Intermediate Similarity	0.7	NPC147810
Remote Similarity	0.6991	NPC182507
Remote Similarity	0.6991	NPC328318
Remote Similarity	0.6991	NPC328596
Remote Similarity	0.699	NPC470205
Remote Similarity	0.699	NPC161143
Remote Similarity	0.6983	NPC63279
Remote Similarity	0.697	NPC478185
Remote Similarity	0.697	NPC194881
Remote Similarity	0.697	NPC242116
Remote Similarity	0.6965	NPC32534
Remote Similarity	0.6953	NPC297642
Remote Similarity	0.6952	NPC324091
Remote Similarity	0.6946	NPC469938
Remote Similarity	0.6937	NPC471193
Remote Similarity	0.6937	NPC471194
Remote Similarity	0.6935	NPC478184
Remote Similarity	0.6927	NPC248462
Remote Similarity	0.6926	NPC470730
Remote Similarity	0.6926	NPC477175
Remote Similarity	0.6908	NPC102755
Remote Similarity	0.6897	NPC475969
Remote Similarity	0.6897	NPC475859
Remote Similarity	0.6893	NPC73994
Remote Similarity	0.6887	NPC216550
Remote Similarity	0.6875	NPC477003
Remote Similarity	0.6875	NPC21429
Remote Similarity	0.6869	NPC128244
Remote Similarity	0.6864	NPC54420
Remote Similarity	0.686	NPC191415
Remote Similarity	0.6857	NPC17059
Remote Similarity	0.6854	NPC326422
Remote Similarity	0.6849	NPC88115
Remote Similarity	0.6849	NPC314930
Remote Similarity	0.6849	NPC327592
Remote Similarity	0.6849	NPC214827
Remote Similarity	0.6835	NPC106757
Remote Similarity	0.6835	NPC57398
Remote Similarity	0.6833	NPC66699
Remote Similarity	0.6821	NPC40070
Remote Similarity	0.6818	NPC317373
Remote Similarity	0.6814	NPC161861
Remote Similarity	0.6812	NPC15840
Remote Similarity	0.681	NPC478077
Remote Similarity	0.6804	NPC138562
Remote Similarity	0.6802	NPC162860
Remote Similarity	0.6794	NPC467063
Remote Similarity	0.6789	NPC300183
Remote Similarity	0.6786	NPC75634
Remote Similarity	0.6786	NPC472260
Remote Similarity	0.6784	NPC281049
Remote Similarity	0.6779	NPC113626
Remote Similarity	0.6774	NPC81535
Remote Similarity	0.6774	NPC313421
Remote Similarity	0.6767	NPC476491
Remote Similarity	0.6759	NPC167710
Remote Similarity	0.6757	NPC475024
Remote Similarity	0.6751	NPC200214
Remote Similarity	0.6746	NPC163055
Remote Similarity	0.6742	NPC238457
Remote Similarity	0.6741	NPC124636
Remote Similarity	0.6731	NPC164228
Remote Similarity	0.6729	NPC47190
Remote Similarity	0.6726	NPC478157
Remote Similarity	0.6726	NPC478158
Remote Similarity	0.6723	NPC477516
Remote Similarity	0.6715	NPC14325
Remote Similarity	0.6715	NPC64436
Remote Similarity	0.6715	NPC284775
Remote Similarity	0.6715	NPC28848
Remote Similarity	0.6715	NPC83774
Remote Similarity	0.6714	NPC470003
Remote Similarity	0.6714	NPC258480
Remote Similarity	0.6713	NPC472116
Remote Similarity	0.6712	NPC175916
Remote Similarity	0.6711	NPC193370
Remote Similarity	0.6711	NPC477714
Remote Similarity	0.6709	NPC477549
Remote Similarity	0.6709	NPC470729
Remote Similarity	0.6709	NPC477176
Remote Similarity	0.6701	NPC216713
Remote Similarity	0.6682	NPC272483
Remote Similarity	0.6681	NPC477177
Remote Similarity	0.6681	NPC474877
Remote Similarity	0.6667	NPC477715
Remote Similarity	0.6667	NPC143533
Remote Similarity	0.6667	NPC121327
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.6667	NPC70949
Remote Similarity	0.6667	NPC478186
Remote Similarity	0.6667	NPC159125
Remote Similarity	0.6652	NPC143325
Remote Similarity	0.6651	NPC212213
Remote Similarity	0.6651	NPC239954
Remote Similarity	0.6651	NPC471386
Remote Similarity	0.6651	NPC66210
Remote Similarity	0.6651	NPC61011
Remote Similarity	0.6651	NPC272458
Remote Similarity	0.6651	NPC34837
Remote Similarity	0.665	NPC42372
Remote Similarity	0.6637	NPC318299
Remote Similarity	0.6635	NPC248454
Remote Similarity	0.6635	NPC234987
Remote Similarity	0.6635	NPC165495
Remote Similarity	0.6633	NPC470111
Remote Similarity	0.662	NPC198673
Remote Similarity	0.662	NPC304203
Remote Similarity	0.662	NPC472323
Remote Similarity	0.6618	NPC293216
Remote Similarity	0.6608	NPC317752
Remote Similarity	0.6606	NPC143977
Remote Similarity	0.6606	NPC227582
Remote Similarity	0.6601	NPC265100
Remote Similarity	0.6601	NPC21174
Remote Similarity	0.6601	NPC271797
Remote Similarity	0.6597	NPC251722
Remote Similarity	0.6597	NPC314102
Remote Similarity	0.6597	NPC65408
Remote Similarity	0.6594	NPC79386
Remote Similarity	0.6592	NPC471191
Remote Similarity	0.659	NPC239660
Remote Similarity	0.659	NPC106235
Remote Similarity	0.6589	NPC321708
Remote Similarity	0.6587	NPC280852
Remote Similarity	0.6584	NPC44773
Remote Similarity	0.6584	NPC215584
Remote Similarity	0.6583	NPC161108
Remote Similarity	0.6583	NPC281094
Remote Similarity	0.658	NPC238499
Remote Similarity	0.6575	NPC473640
Remote Similarity	0.6575	NPC168911
Remote Similarity	0.6571	NPC91179
Remote Similarity	0.6569	NPC478028
Remote Similarity	0.6562	NPC323927
Remote Similarity	0.6561	NPC475506
Remote Similarity	0.656	NPC102592
Remote Similarity	0.656	NPC79356
Remote Similarity	0.6557	NPC46895
Remote Similarity	0.6556	NPC472207
Remote Similarity	0.6555	NPC68354
Remote Similarity	0.6548	NPC471957
Remote Similarity	0.6545	NPC153123
Remote Similarity	0.6545	NPC201266
Remote Similarity	0.6545	NPC100321
Remote Similarity	0.6545	NPC474318
Remote Similarity	0.6545	NPC220797
Remote Similarity	0.6545	NPC475914
Remote Similarity	0.6545	NPC268744
Remote Similarity	0.6537	NPC475920
Remote Similarity	0.6535	NPC221100
Remote Similarity	0.6535	NPC234078

Drug Structure

NPD7195 OpenBabel08211711362D 37 41 0 0 0 0 0 0 0 0999 V2000 -0.8660 4.5000 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 -0.8660 -1.5000 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 -0.0000 -2.0000 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 0.0000 1.0000 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 -0.8660 1.5000 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 2.5981 2.5000 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 3.4641 3.0000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 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 6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 2.1636 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 0.8660 -1.5000 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 6.0622 2.5000 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 1.7321 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 -1.7321 3.0000 0.0000 C 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 6.9757 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.2976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 7 21 2 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 30 2 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 31 2 0 0 0 0 20 36 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 35 2 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003042
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24772484
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.21
ALogP	0.2568
MLogP	3.88
XLogP	4.609
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	97.8
RO5 Violation	0