NPASS drugs

Drug Information

Drug ID:	NPD7704
Drug Name:
Molecular Formula:	C32H38Cl2N10O4
Canonical SMILES:	ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(=N)N)CCCl
Standard InCHI:	InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)
Standard InCHIKey:	ARKYUICTMUZVEW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7704

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	518
0.1-0.2	7005
0.2-0.3	15379
0.3-0.4	4425
0.4-0.5	1511
0.5-0.6	1463
0.6-0.7	555
0.7-0.8	33
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	0.836	NPC270834
Intermediate Similarity	0.7876	NPC314281
Intermediate Similarity	0.7876	NPC40530
Intermediate Similarity	0.7789	NPC210123
Intermediate Similarity	0.7718	NPC317701
Intermediate Similarity	0.7525	NPC476460
Intermediate Similarity	0.7454	NPC267811
Intermediate Similarity	0.7433	NPC472260
Intermediate Similarity	0.74	NPC477003
Intermediate Similarity	0.7366	NPC304203
Intermediate Similarity	0.7363	NPC308931
Intermediate Similarity	0.7363	NPC99939
Intermediate Similarity	0.7327	NPC476527
Intermediate Similarity	0.7282	NPC326422
Intermediate Similarity	0.7249	NPC178664
Intermediate Similarity	0.7225	NPC171317
Intermediate Similarity	0.7136	NPC324091
Intermediate Similarity	0.7136	NPC469529
Intermediate Similarity	0.7116	NPC54420
Intermediate Similarity	0.7108	NPC133003
Intermediate Similarity	0.7095	NPC174281
Intermediate Similarity	0.7095	NPC475286
Intermediate Similarity	0.7083	NPC116555
Intermediate Similarity	0.7079	NPC16659
Intermediate Similarity	0.7065	NPC240088
Intermediate Similarity	0.7065	NPC473380
Intermediate Similarity	0.7051	NPC162860
Intermediate Similarity	0.7031	NPC935
Intermediate Similarity	0.7031	NPC267078
Intermediate Similarity	0.703	NPC265710
Intermediate Similarity	0.7028	NPC19696
Intermediate Similarity	0.7028	NPC136957
Intermediate Similarity	0.7005	NPC233380
Intermediate Similarity	0.7	NPC474357
Remote Similarity	0.6987	NPC470323
Remote Similarity	0.698	NPC284775
Remote Similarity	0.6967	NPC48117
Remote Similarity	0.6967	NPC476526
Remote Similarity	0.6967	NPC329765
Remote Similarity	0.6961	NPC191415
Remote Similarity	0.6948	NPC477004
Remote Similarity	0.6944	NPC473376
Remote Similarity	0.6943	NPC69843
Remote Similarity	0.6937	NPC177996
Remote Similarity	0.6937	NPC147983
Remote Similarity	0.6934	NPC167710
Remote Similarity	0.6927	NPC470205
Remote Similarity	0.6916	NPC19170
Remote Similarity	0.6887	NPC102592
Remote Similarity	0.6887	NPC79356
Remote Similarity	0.6884	NPC56233
Remote Similarity	0.6884	NPC114637
Remote Similarity	0.6878	NPC470702
Remote Similarity	0.6878	NPC473218
Remote Similarity	0.6875	NPC17059
Remote Similarity	0.6869	NPC153123
Remote Similarity	0.6869	NPC474318
Remote Similarity	0.6869	NPC268744
Remote Similarity	0.6869	NPC201266
Remote Similarity	0.6869	NPC475914
Remote Similarity	0.6869	NPC220797
Remote Similarity	0.6863	NPC11126
Remote Similarity	0.6861	NPC36405
Remote Similarity	0.6849	NPC476525
Remote Similarity	0.6847	NPC470703
Remote Similarity	0.6845	NPC102755
Remote Similarity	0.6842	NPC213629
Remote Similarity	0.6837	NPC77241
Remote Similarity	0.6837	NPC166209
Remote Similarity	0.6837	NPC269203
Remote Similarity	0.6837	NPC13456
Remote Similarity	0.6835	NPC472064
Remote Similarity	0.6833	NPC82370
Remote Similarity	0.6832	NPC161861
Remote Similarity	0.6829	NPC73994
Remote Similarity	0.6828	NPC327095
Remote Similarity	0.6828	NPC312942
Remote Similarity	0.6827	NPC94752
Remote Similarity	0.6826	NPC297862
Remote Similarity	0.6825	NPC216550
Remote Similarity	0.6824	NPC316411
Remote Similarity	0.6812	NPC228835
Remote Similarity	0.6802	NPC6865
Remote Similarity	0.6802	NPC471193
Remote Similarity	0.6802	NPC153980
Remote Similarity	0.6802	NPC471194
Remote Similarity	0.68	NPC477714
Remote Similarity	0.6798	NPC40455
Remote Similarity	0.6798	NPC476817
Remote Similarity	0.6796	NPC470677
Remote Similarity	0.6789	NPC88115
Remote Similarity	0.6784	NPC478182
Remote Similarity	0.6774	NPC472063
Remote Similarity	0.6774	NPC472062
Remote Similarity	0.6774	NPC472069
Remote Similarity	0.6774	NPC143977
Remote Similarity	0.6773	NPC476524
Remote Similarity	0.6767	NPC315062
Remote Similarity	0.6765	NPC151635
Remote Similarity	0.6759	NPC121327
Remote Similarity	0.6757	NPC72956
Remote Similarity	0.6756	NPC477715
Remote Similarity	0.6748	NPC477042
Remote Similarity	0.6744	NPC34837
Remote Similarity	0.6744	NPC474389
Remote Similarity	0.6744	NPC131887
Remote Similarity	0.6742	NPC223791
Remote Similarity	0.6742	NPC478158
Remote Similarity	0.6742	NPC107077
Remote Similarity	0.6738	NPC244897
Remote Similarity	0.6736	NPC100726
Remote Similarity	0.6732	NPC157583
Remote Similarity	0.6732	NPC83774
Remote Similarity	0.6729	NPC128244
Remote Similarity	0.6714	NPC19342
Remote Similarity	0.6713	NPC74413
Remote Similarity	0.6713	NPC284338
Remote Similarity	0.6711	NPC470731
Remote Similarity	0.6711	NPC470732
Remote Similarity	0.67	NPC54214
Remote Similarity	0.67	NPC478184
Remote Similarity	0.6698	NPC227582
Remote Similarity	0.6698	NPC134657
Remote Similarity	0.6697	NPC106757
Remote Similarity	0.6696	NPC54744
Remote Similarity	0.6695	NPC267853
Remote Similarity	0.6684	NPC251391
Remote Similarity	0.6682	NPC252338
Remote Similarity	0.6682	NPC103119
Remote Similarity	0.6682	NPC320968
Remote Similarity	0.6682	NPC473666
Remote Similarity	0.6667	NPC252572
Remote Similarity	0.6667	NPC61011
Remote Similarity	0.6667	NPC472070
Remote Similarity	0.6667	NPC63571
Remote Similarity	0.6667	NPC478157
Remote Similarity	0.6667	NPC473878
Remote Similarity	0.6667	NPC473640
Remote Similarity	0.6652	NPC75634
Remote Similarity	0.6652	NPC229893
Remote Similarity	0.6651	NPC475506
Remote Similarity	0.6651	NPC21429
Remote Similarity	0.6651	NPC46895
Remote Similarity	0.665	NPC64436
Remote Similarity	0.665	NPC471943
Remote Similarity	0.6638	NPC476491
Remote Similarity	0.6638	NPC192712
Remote Similarity	0.6637	NPC471192
Remote Similarity	0.6636	NPC293917
Remote Similarity	0.6636	NPC474180
Remote Similarity	0.6636	NPC100321
Remote Similarity	0.6636	NPC188821
Remote Similarity	0.6635	NPC310633
Remote Similarity	0.6633	NPC293487
Remote Similarity	0.6621	NPC260900
Remote Similarity	0.6621	NPC155143
Remote Similarity	0.662	NPC106824
Remote Similarity	0.6617	NPC317105
Remote Similarity	0.6615	NPC102664
Remote Similarity	0.6614	NPC65408
Remote Similarity	0.6609	NPC253987
Remote Similarity	0.6608	NPC472285
Remote Similarity	0.6608	NPC238945
Remote Similarity	0.6606	NPC472065
Remote Similarity	0.6604	NPC321708
Remote Similarity	0.66	NPC100104
Remote Similarity	0.66	NPC470680
Remote Similarity	0.659	NPC67288
Remote Similarity	0.6588	NPC111566
Remote Similarity	0.6588	NPC135601
Remote Similarity	0.6588	NPC141612
Remote Similarity	0.6588	NPC17273
Remote Similarity	0.6587	NPC91179
Remote Similarity	0.6584	NPC42372
Remote Similarity	0.6582	NPC471655
Remote Similarity	0.6578	NPC477413
Remote Similarity	0.657	NPC237188
Remote Similarity	0.656	NPC237414
Remote Similarity	0.656	NPC474767
Remote Similarity	0.6553	NPC293216
Remote Similarity	0.6552	NPC478183
Remote Similarity	0.655	NPC474492
Remote Similarity	0.6548	NPC217021
Remote Similarity	0.6548	NPC470679
Remote Similarity	0.6545	NPC57398
Remote Similarity	0.6538	NPC191382
Remote Similarity	0.6538	NPC56109
Remote Similarity	0.6537	NPC476421
Remote Similarity	0.6537	NPC28096
Remote Similarity	0.6537	NPC226835
Remote Similarity	0.6537	NPC227489
Remote Similarity	0.6533	NPC54981
Remote Similarity	0.6532	NPC63109
Remote Similarity	0.6531	NPC123906
Remote Similarity	0.6528	NPC294693
Remote Similarity	0.6526	NPC255909
Remote Similarity	0.6522	NPC14686
Remote Similarity	0.6516	NPC66642
Remote Similarity	0.6512	NPC471386
Remote Similarity	0.6507	NPC314919

Drug Structure

NPD7704 OpenBabel08211712032D 55 58 0 0 0 0 0 0 0 0999 V2000 1.5578 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 3.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 3.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 3.5408 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 4.9536 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -1.2568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3899 0.2432 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 0.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 3.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 5.2432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 2.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 4.4068 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 -4.7919 0.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 5.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 4.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 1.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 -0.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -0.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 1.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 4.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 6.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 24 2 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 37 1 0 0 0 0 12 44 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 21 1 0 0 0 0 15 26 2 0 0 0 0 16 23 1 0 0 0 0 16 27 2 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 29 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 26 31 1 0 0 0 0 26 42 1 0 0 0 0 27 32 1 0 0 0 0 27 43 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 38 1 0 0 0 0 29 45 2 0 0 0 0 30 37 1 0 0 0 0 30 46 2 0 0 0 0 31 40 1 0 0 0 0 31 47 2 0 0 0 0 32 39 1 0 0 0 0 32 48 2 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 39 54 1 0 0 0 0 40 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001408
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65924
ChEBI
CAS Number

Drug Properties

Molecular Weight	696.25
ALogP	-1.0747
MLogP	3.22
XLogP	2.523
HDA	14
HBD	6
Rotatable Bonds	25
TPSA	184.3
RO5 Violation	3