NPASS drugs

Drug Information

Drug ID:	NPD7705
Drug Name:
Molecular Formula:	C32H38ClN3O2
Canonical SMILES:	CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCCN(CC)CC
Standard InCHI:	InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3
Standard InCHIKey:	KJNNWYBAOPXVJY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7705

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	613
0.1-0.2	5093
0.2-0.3	8004
0.3-0.4	11264
0.4-0.5	3559
0.5-0.6	1875
0.6-0.7	456
0.7-0.8	26
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	0.7658	NPC242923
Intermediate Similarity	0.7635	NPC56271
Intermediate Similarity	0.7627	NPC471614
Intermediate Similarity	0.75	NPC308906
Intermediate Similarity	0.7389	NPC471603
Intermediate Similarity	0.7364	NPC30540
Intermediate Similarity	0.7277	NPC187145
Intermediate Similarity	0.7212	NPC82548
Intermediate Similarity	0.7185	NPC160666
Intermediate Similarity	0.7181	NPC174758
Intermediate Similarity	0.7172	NPC477805
Intermediate Similarity	0.7172	NPC477796
Intermediate Similarity	0.7172	NPC477806
Intermediate Similarity	0.7172	NPC477795
Intermediate Similarity	0.7149	NPC123976
Intermediate Similarity	0.7149	NPC290689
Intermediate Similarity	0.7149	NPC167860
Intermediate Similarity	0.713	NPC176538
Intermediate Similarity	0.7105	NPC174672
Intermediate Similarity	0.7098	NPC232727
Intermediate Similarity	0.7051	NPC213530
Intermediate Similarity	0.7051	NPC193267
Intermediate Similarity	0.7028	NPC472066
Intermediate Similarity	0.7028	NPC472067
Intermediate Similarity	0.7028	NPC472031
Intermediate Similarity	0.7004	NPC285558
Remote Similarity	0.6996	NPC267928
Remote Similarity	0.6996	NPC274982
Remote Similarity	0.6933	NPC476582
Remote Similarity	0.6933	NPC4071
Remote Similarity	0.6933	NPC476578
Remote Similarity	0.693	NPC16452
Remote Similarity	0.693	NPC476581
Remote Similarity	0.693	NPC36229
Remote Similarity	0.6929	NPC115595
Remote Similarity	0.6926	NPC295228
Remote Similarity	0.6923	NPC92111
Remote Similarity	0.6913	NPC476465
Remote Similarity	0.6913	NPC287208
Remote Similarity	0.6909	NPC472289
Remote Similarity	0.6906	NPC280638
Remote Similarity	0.6903	NPC477019
Remote Similarity	0.6903	NPC315957
Remote Similarity	0.69	NPC472111
Remote Similarity	0.6894	NPC12100
Remote Similarity	0.6892	NPC195268
Remote Similarity	0.6892	NPC133140
Remote Similarity	0.6888	NPC314954
Remote Similarity	0.6888	NPC315822
Remote Similarity	0.6886	NPC475774
Remote Similarity	0.6886	NPC223427
Remote Similarity	0.688	NPC472068
Remote Similarity	0.6878	NPC471593
Remote Similarity	0.6878	NPC76748
Remote Similarity	0.687	NPC313189
Remote Similarity	0.6867	NPC53069
Remote Similarity	0.6867	NPC202768
Remote Similarity	0.6867	NPC296482
Remote Similarity	0.6862	NPC130570
Remote Similarity	0.6861	NPC307963
Remote Similarity	0.6849	NPC17305
Remote Similarity	0.6835	NPC250178
Remote Similarity	0.6833	NPC296527
Remote Similarity	0.6828	NPC19872
Remote Similarity	0.6828	NPC121772
Remote Similarity	0.6824	NPC208284
Remote Similarity	0.681	NPC469589
Remote Similarity	0.6807	NPC477533
Remote Similarity	0.68	NPC251090
Remote Similarity	0.68	NPC228206
Remote Similarity	0.6798	NPC31930
Remote Similarity	0.6795	NPC26679
Remote Similarity	0.6787	NPC39092
Remote Similarity	0.6784	NPC287437
Remote Similarity	0.6783	NPC475070
Remote Similarity	0.6781	NPC5145
Remote Similarity	0.678	NPC170114
Remote Similarity	0.6766	NPC266931
Remote Similarity	0.6754	NPC234197
Remote Similarity	0.6747	NPC99891
Remote Similarity	0.6739	NPC476138
Remote Similarity	0.6739	NPC245816
Remote Similarity	0.6737	NPC470549
Remote Similarity	0.6735	NPC469554
Remote Similarity	0.6729	NPC476518
Remote Similarity	0.6724	NPC135549
Remote Similarity	0.6723	NPC96405
Remote Similarity	0.6723	NPC112206
Remote Similarity	0.6723	NPC472098
Remote Similarity	0.6723	NPC202605
Remote Similarity	0.6723	NPC171409
Remote Similarity	0.6708	NPC310118
Remote Similarity	0.6708	NPC60621
Remote Similarity	0.6698	NPC121658
Remote Similarity	0.6698	NPC14651
Remote Similarity	0.6696	NPC295898
Remote Similarity	0.6695	NPC271215
Remote Similarity	0.6695	NPC476287
Remote Similarity	0.6695	NPC149471
Remote Similarity	0.6681	NPC470164
Remote Similarity	0.6681	NPC323345
Remote Similarity	0.6667	NPC162484
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC185782
Remote Similarity	0.6667	NPC2497
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6653	NPC264176
Remote Similarity	0.6653	NPC100079
Remote Similarity	0.6653	NPC23614
Remote Similarity	0.6652	NPC13880
Remote Similarity	0.664	NPC255800
Remote Similarity	0.664	NPC96584
Remote Similarity	0.6639	NPC110151
Remote Similarity	0.6638	NPC11464
Remote Similarity	0.6636	NPC118776
Remote Similarity	0.6636	NPC144114
Remote Similarity	0.6627	NPC316756
Remote Similarity	0.6626	NPC475253
Remote Similarity	0.6626	NPC201508
Remote Similarity	0.6623	NPC211813
Remote Similarity	0.6604	NPC285635
Remote Similarity	0.66	NPC101350
Remote Similarity	0.6599	NPC101543
Remote Similarity	0.6595	NPC53144
Remote Similarity	0.6594	NPC72211
Remote Similarity	0.6593	NPC324149
Remote Similarity	0.6593	NPC99666
Remote Similarity	0.659	NPC111624
Remote Similarity	0.6587	NPC295452
Remote Similarity	0.6587	NPC171393
Remote Similarity	0.6584	NPC122436
Remote Similarity	0.6583	NPC197141
Remote Similarity	0.6582	NPC251160
Remote Similarity	0.6582	NPC316981
Remote Similarity	0.658	NPC470586
Remote Similarity	0.6573	NPC141053
Remote Similarity	0.6573	NPC177404
Remote Similarity	0.6568	NPC113369
Remote Similarity	0.6568	NPC188420
Remote Similarity	0.6567	NPC470500
Remote Similarity	0.6567	NPC165349
Remote Similarity	0.6567	NPC118832
Remote Similarity	0.6567	NPC47059
Remote Similarity	0.6567	NPC329708
Remote Similarity	0.6567	NPC274291
Remote Similarity	0.6567	NPC264166
Remote Similarity	0.6564	NPC198673
Remote Similarity	0.6561	NPC219963
Remote Similarity	0.656	NPC285343
Remote Similarity	0.656	NPC235685
Remote Similarity	0.656	NPC317054
Remote Similarity	0.6559	NPC300114
Remote Similarity	0.6556	NPC46451
Remote Similarity	0.6537	NPC329747
Remote Similarity	0.6537	NPC11017
Remote Similarity	0.6532	NPC176127
Remote Similarity	0.6529	NPC472099
Remote Similarity	0.6527	NPC235076
Remote Similarity	0.6524	NPC200836
Remote Similarity	0.6522	NPC168911
Remote Similarity	0.6515	NPC467439
Remote Similarity	0.6513	NPC94157
Remote Similarity	0.6509	NPC26850
Remote Similarity	0.6507	NPC70259
Remote Similarity	0.6504	NPC134079
Remote Similarity	0.6504	NPC157931
Remote Similarity	0.6502	NPC84478
Remote Similarity	0.65	NPC8022
Remote Similarity	0.65	NPC470799
Remote Similarity	0.6498	NPC470020
Remote Similarity	0.6494	NPC28945
Remote Similarity	0.6491	NPC84853
Remote Similarity	0.649	NPC125597
Remote Similarity	0.6488	NPC136924
Remote Similarity	0.6486	NPC477891
Remote Similarity	0.6486	NPC266551
Remote Similarity	0.6486	NPC161887
Remote Similarity	0.6485	NPC471080
Remote Similarity	0.6485	NPC469592
Remote Similarity	0.6483	NPC470931
Remote Similarity	0.6478	NPC66777
Remote Similarity	0.6478	NPC471762
Remote Similarity	0.6475	NPC46970
Remote Similarity	0.6475	NPC63109
Remote Similarity	0.6475	NPC280272
Remote Similarity	0.6473	NPC476041
Remote Similarity	0.6473	NPC304926
Remote Similarity	0.6468	NPC474145
Remote Similarity	0.6468	NPC258773
Remote Similarity	0.6468	NPC475841
Remote Similarity	0.6466	NPC329793
Remote Similarity	0.6463	NPC205934
Remote Similarity	0.6463	NPC43787
Remote Similarity	0.6463	NPC227908
Remote Similarity	0.6463	NPC131017
Remote Similarity	0.646	NPC110741
Remote Similarity	0.6456	NPC201697
Remote Similarity	0.645	NPC239954
Remote Similarity	0.645	NPC150447
Remote Similarity	0.6446	NPC473822

Drug Structure

NPD7705 OpenBabel08211712032D 38 41 0 0 0 0 0 0 0 0999 V2000 -3.2839 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 -2.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1266 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.0409 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 -0.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.9364 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 -4.3301 0.5000 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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7309 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -0.2319 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -0.0228 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 -1.3273 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 5.5608 0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 25 2 0 0 0 0 11 17 2 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 12 26 2 0 0 0 0 13 19 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 2 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 30 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 24 31 2 0 0 0 0 24 36 1 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 38 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008971
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11180124
ChEBI
CAS Number

Drug Properties

Molecular Weight	531.27
ALogP	0.0904
MLogP	4.32
XLogP	9.436
HDA	3
HBD	0
Rotatable Bonds	18
TPSA	39
RO5 Violation	2