NPASS drugs

Drug Information

Drug ID:	NPD7607
Drug Name:
Molecular Formula:	C31H40N4O6
Canonical SMILES:	CCC[C@H](c1ccc2c(c1)OCO2)N=C(N1C(=O)C([C@@H]1Oc1ccc(cc1)C(=O)N1CCN(CC1)C)(CC)CC)O
Standard InCHI:	InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
Standard InCHIKey:	ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7607

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	231
0.1-0.2	1200
0.2-0.3	4103
0.3-0.4	8595
0.4-0.5	4078
0.5-0.6	10133
0.6-0.7	2442
0.7-0.8	108
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	0.799	NPC471650
Intermediate Similarity	0.7929	NPC477258
Intermediate Similarity	0.7897	NPC169387
Intermediate Similarity	0.7897	NPC477259
Intermediate Similarity	0.78	NPC24228
Intermediate Similarity	0.7795	NPC116007
Intermediate Similarity	0.7744	NPC102760
Intermediate Similarity	0.7732	NPC27887
Intermediate Similarity	0.7621	NPC268077
Intermediate Similarity	0.7614	NPC83511
Intermediate Similarity	0.7549	NPC123859
Intermediate Similarity	0.7538	NPC222524
Intermediate Similarity	0.7527	NPC470708
Intermediate Similarity	0.7512	NPC226708
Intermediate Similarity	0.7488	NPC207971
Intermediate Similarity	0.7474	NPC67978
Intermediate Similarity	0.7474	NPC303581
Intermediate Similarity	0.7437	NPC276120
Intermediate Similarity	0.7427	NPC242728
Intermediate Similarity	0.7423	NPC164608
Intermediate Similarity	0.7415	NPC71124
Intermediate Similarity	0.7402	NPC149962
Intermediate Similarity	0.7398	NPC308267
Intermediate Similarity	0.7396	NPC231198
Intermediate Similarity	0.7379	NPC207239
Intermediate Similarity	0.7371	NPC86469
Intermediate Similarity	0.7366	NPC144314
Intermediate Similarity	0.7353	NPC469816
Intermediate Similarity	0.7353	NPC469815
Intermediate Similarity	0.733	NPC50548
Intermediate Similarity	0.733	NPC70290
Intermediate Similarity	0.733	NPC46744
Intermediate Similarity	0.733	NPC73020
Intermediate Similarity	0.733	NPC124302
Intermediate Similarity	0.733	NPC14622
Intermediate Similarity	0.733	NPC215098
Intermediate Similarity	0.7326	NPC119669
Intermediate Similarity	0.7312	NPC470088
Intermediate Similarity	0.7304	NPC254957
Intermediate Similarity	0.73	NPC138083
Intermediate Similarity	0.7295	NPC5374
Intermediate Similarity	0.7283	NPC469978
Intermediate Similarity	0.7273	NPC32064
Intermediate Similarity	0.7273	NPC328700
Intermediate Similarity	0.7273	NPC119818
Intermediate Similarity	0.7273	NPC202771
Intermediate Similarity	0.7273	NPC2173
Intermediate Similarity	0.726	NPC120671
Intermediate Similarity	0.726	NPC226652
Intermediate Similarity	0.726	NPC314100
Intermediate Similarity	0.726	NPC72788
Intermediate Similarity	0.7258	NPC475959
Intermediate Similarity	0.7255	NPC63152
Intermediate Similarity	0.7241	NPC141440
Intermediate Similarity	0.7241	NPC208890
Intermediate Similarity	0.7241	NPC174122
Intermediate Similarity	0.7241	NPC64140
Intermediate Similarity	0.724	NPC135006
Intermediate Similarity	0.7236	NPC121400
Intermediate Similarity	0.7233	NPC125924
Intermediate Similarity	0.7192	NPC234069
Intermediate Similarity	0.7189	NPC38964
Intermediate Similarity	0.7171	NPC473716
Intermediate Similarity	0.7171	NPC475597
Intermediate Similarity	0.7165	NPC59567
Intermediate Similarity	0.715	NPC33256
Intermediate Similarity	0.7129	NPC267414
Intermediate Similarity	0.7128	NPC471651
Intermediate Similarity	0.7123	NPC82056
Intermediate Similarity	0.712	NPC138487
Intermediate Similarity	0.712	NPC41178
Intermediate Similarity	0.712	NPC78733
Intermediate Similarity	0.712	NPC216459
Intermediate Similarity	0.7113	NPC153631
Intermediate Similarity	0.7108	NPC230098
Intermediate Similarity	0.7107	NPC241055
Intermediate Similarity	0.71	NPC474470
Intermediate Similarity	0.7095	NPC475654
Intermediate Similarity	0.7088	NPC220923
Intermediate Similarity	0.7088	NPC252107
Intermediate Similarity	0.7088	NPC225745
Intermediate Similarity	0.7083	NPC146288
Intermediate Similarity	0.707	NPC46990
Intermediate Similarity	0.7062	NPC215829
Intermediate Similarity	0.7062	NPC97072
Intermediate Similarity	0.7056	NPC284842
Intermediate Similarity	0.7054	NPC476436
Intermediate Similarity	0.7044	NPC315542
Intermediate Similarity	0.7041	NPC232514
Intermediate Similarity	0.7041	NPC276944
Intermediate Similarity	0.7041	NPC35345
Intermediate Similarity	0.7041	NPC238530
Intermediate Similarity	0.7033	NPC99078
Intermediate Similarity	0.702	NPC266176
Intermediate Similarity	0.702	NPC158148
Intermediate Similarity	0.702	NPC82533
Intermediate Similarity	0.702	NPC290759
Intermediate Similarity	0.7016	NPC210148
Intermediate Similarity	0.7016	NPC233029
Intermediate Similarity	0.7016	NPC223124
Intermediate Similarity	0.7015	NPC35680
Intermediate Similarity	0.7015	NPC5167
Intermediate Similarity	0.701	NPC111485
Intermediate Similarity	0.701	NPC106786
Intermediate Similarity	0.701	NPC474746
Intermediate Similarity	0.701	NPC475981
Intermediate Similarity	0.7	NPC329992
Intermediate Similarity	0.7	NPC313327
Remote Similarity	0.6995	NPC470707
Remote Similarity	0.6995	NPC473460
Remote Similarity	0.6995	NPC473562
Remote Similarity	0.6995	NPC234392
Remote Similarity	0.6995	NPC31311
Remote Similarity	0.699	NPC29531
Remote Similarity	0.699	NPC283207
Remote Similarity	0.699	NPC166979
Remote Similarity	0.6985	NPC474708
Remote Similarity	0.698	NPC329816
Remote Similarity	0.6979	NPC471649
Remote Similarity	0.6978	NPC255817
Remote Similarity	0.6978	NPC277042
Remote Similarity	0.6978	NPC136330
Remote Similarity	0.6978	NPC205178
Remote Similarity	0.6978	NPC180647
Remote Similarity	0.6978	NPC230698
Remote Similarity	0.6978	NPC73883
Remote Similarity	0.6978	NPC251454
Remote Similarity	0.6978	NPC196609
Remote Similarity	0.6961	NPC235194
Remote Similarity	0.695	NPC225597
Remote Similarity	0.695	NPC477640
Remote Similarity	0.695	NPC470739
Remote Similarity	0.6946	NPC474745
Remote Similarity	0.6943	NPC93593
Remote Similarity	0.6943	NPC169742
Remote Similarity	0.6942	NPC162694
Remote Similarity	0.6938	NPC471563
Remote Similarity	0.6935	NPC58766
Remote Similarity	0.6935	NPC475686
Remote Similarity	0.6935	NPC475845
Remote Similarity	0.6931	NPC85613
Remote Similarity	0.693	NPC80472
Remote Similarity	0.6927	NPC471073
Remote Similarity	0.6927	NPC270811
Remote Similarity	0.6927	NPC148898
Remote Similarity	0.6923	NPC167096
Remote Similarity	0.6923	NPC477080
Remote Similarity	0.692	NPC148124
Remote Similarity	0.6919	NPC474858
Remote Similarity	0.6919	NPC193906
Remote Similarity	0.6919	NPC23080
Remote Similarity	0.6915	NPC2314
Remote Similarity	0.6911	NPC223125
Remote Similarity	0.6908	NPC237579
Remote Similarity	0.69	NPC474475
Remote Similarity	0.69	NPC476429
Remote Similarity	0.69	NPC311991
Remote Similarity	0.6898	NPC16249
Remote Similarity	0.6897	NPC474325
Remote Similarity	0.6895	NPC10732
Remote Similarity	0.6893	NPC214629
Remote Similarity	0.6893	NPC18306
Remote Similarity	0.6888	NPC26353
Remote Similarity	0.6884	NPC474324
Remote Similarity	0.6884	NPC57812
Remote Similarity	0.6884	NPC473422
Remote Similarity	0.6882	NPC328750
Remote Similarity	0.6882	NPC474915
Remote Similarity	0.6882	NPC188163
Remote Similarity	0.6882	NPC213206
Remote Similarity	0.6881	NPC207721
Remote Similarity	0.6881	NPC304675
Remote Similarity	0.6878	NPC299990
Remote Similarity	0.6878	NPC73492
Remote Similarity	0.6875	NPC99724
Remote Similarity	0.6872	NPC248903
Remote Similarity	0.6872	NPC5674
Remote Similarity	0.6869	NPC306669
Remote Similarity	0.6869	NPC168409
Remote Similarity	0.6868	NPC266425
Remote Similarity	0.6866	NPC65403
Remote Similarity	0.6859	NPC469539
Remote Similarity	0.6859	NPC469540
Remote Similarity	0.6847	NPC241704
Remote Similarity	0.6847	NPC237044
Remote Similarity	0.6842	NPC470847
Remote Similarity	0.6835	NPC471561
Remote Similarity	0.6833	NPC55470
Remote Similarity	0.6828	NPC26928
Remote Similarity	0.6828	NPC314682
Remote Similarity	0.6825	NPC185838
Remote Similarity	0.6823	NPC478189
Remote Similarity	0.6821	NPC247639
Remote Similarity	0.6821	NPC476443
Remote Similarity	0.6821	NPC25084
Remote Similarity	0.6821	NPC147091
Remote Similarity	0.6821	NPC133817
Remote Similarity	0.6818	NPC476569
Remote Similarity	0.6816	NPC75958
Remote Similarity	0.6814	NPC294790

Drug Structure

NPD7607 OpenBabel08211712022D 42 46 0 0 1 0 0 0 0 0999 V2000 1.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9509 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -2.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -1.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -2.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 6 31 1 0 0 0 0 7 31 1 0 0 0 0 9 12 1 0 0 0 0 9 21 2 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 8 1 6 0 0 0 24 32 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 34 1 0 0 0 0 27 36 2 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 28 37 2 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 29 41 1 1 0 0 0 30 32 2 3 0 0 0 30 35 1 0 0 0 0 30 38 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000854
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177992
ChEBI
CAS Number

Drug Properties

Molecular Weight	564.29
ALogP	-1.4387
MLogP	3.77
XLogP	5.356
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	104.14
RO5 Violation	2