NPASS drugs

Drug Information

Drug ID:	NPD7594
Drug Name:
Molecular Formula:	C31H37N5O5
Canonical SMILES:	OC(=N[C@H](C(=N[C@@H]1CCCN2[C@H]1CC(=O)N(C2=O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)OC(C)(C)C
Standard InCHI:	InChI=1S/C31H37N5O5/c1-31(2,3)41-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)40)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+/m1/s1
Standard InCHIKey:	JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7594

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	287
0.1-0.2	1511
0.2-0.3	10114
0.3-0.4	13910
0.4-0.5	1956
0.5-0.6	1490
0.6-0.7	1140
0.7-0.8	449
0.8-0.85	33
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	0.8385	NPC235684
Intermediate Similarity	0.8385	NPC94752
Intermediate Similarity	0.8374	NPC478158
Intermediate Similarity	0.8358	NPC473376
Intermediate Similarity	0.8317	NPC281049
Intermediate Similarity	0.8299	NPC213629
Intermediate Similarity	0.8261	NPC478157
Intermediate Similarity	0.8252	NPC153980
Intermediate Similarity	0.8252	NPC6865
Intermediate Similarity	0.8213	NPC54744
Intermediate Similarity	0.8204	NPC72956
Intermediate Similarity	0.82	NPC293917
Intermediate Similarity	0.8148	NPC475969
Intermediate Similarity	0.8148	NPC475859
Intermediate Similarity	0.8122	NPC117244
Intermediate Similarity	0.8122	NPC473763
Intermediate Similarity	0.8107	NPC162860
Intermediate Similarity	0.8102	NPC470730
Intermediate Similarity	0.8102	NPC477175
Intermediate Similarity	0.8098	NPC54420
Intermediate Similarity	0.8093	NPC228835
Intermediate Similarity	0.8093	NPC476491
Intermediate Similarity	0.8077	NPC471193
Intermediate Similarity	0.8077	NPC471194
Intermediate Similarity	0.8077	NPC75634
Intermediate Similarity	0.8061	NPC17059
Intermediate Similarity	0.806	NPC171317
Intermediate Similarity	0.8057	NPC477714
Intermediate Similarity	0.8048	NPC471192
Intermediate Similarity	0.8037	NPC64216
Intermediate Similarity	0.8028	NPC165743
Intermediate Similarity	0.802	NPC321708
Intermediate Similarity	0.8009	NPC477715
Intermediate Similarity	0.799	NPC476874
Intermediate Similarity	0.7979	NPC11126
Intermediate Similarity	0.7972	NPC56109
Intermediate Similarity	0.7972	NPC191382
Intermediate Similarity	0.7969	NPC267885
Intermediate Similarity	0.7962	NPC470731
Intermediate Similarity	0.7943	NPC320968
Intermediate Similarity	0.7941	NPC475506
Intermediate Similarity	0.7937	NPC160105
Intermediate Similarity	0.7919	NPC141612
Intermediate Similarity	0.7919	NPC135601
Intermediate Similarity	0.7919	NPC17273
Intermediate Similarity	0.7917	NPC203468
Intermediate Similarity	0.7917	NPC110500
Intermediate Similarity	0.7917	NPC149155
Intermediate Similarity	0.7907	NPC155444
Intermediate Similarity	0.7902	NPC155143
Intermediate Similarity	0.79	NPC474877
Intermediate Similarity	0.7895	NPC63751
Intermediate Similarity	0.7887	NPC283219
Intermediate Similarity	0.7887	NPC248041
Intermediate Similarity	0.7887	NPC473310
Intermediate Similarity	0.7887	NPC126709
Intermediate Similarity	0.7882	NPC473640
Intermediate Similarity	0.788	NPC319232
Intermediate Similarity	0.788	NPC24370
Intermediate Similarity	0.7854	NPC470729
Intermediate Similarity	0.7854	NPC477176
Intermediate Similarity	0.7843	NPC100321
Intermediate Similarity	0.7835	NPC84827
Intermediate Similarity	0.7835	NPC14113
Intermediate Similarity	0.7835	NPC145885
Intermediate Similarity	0.7828	NPC63279
Intermediate Similarity	0.7828	NPC62749
Intermediate Similarity	0.782	NPC110602
Intermediate Similarity	0.782	NPC31385
Intermediate Similarity	0.782	NPC75726
Intermediate Similarity	0.7818	NPC477177
Intermediate Similarity	0.7817	NPC165495
Intermediate Similarity	0.7816	NPC193761
Intermediate Similarity	0.7801	NPC78020
Intermediate Similarity	0.7795	NPC213468
Intermediate Similarity	0.7793	NPC297642
Intermediate Similarity	0.7778	NPC99939
Intermediate Similarity	0.7778	NPC308931
Intermediate Similarity	0.7772	NPC314603
Intermediate Similarity	0.7762	NPC223791
Intermediate Similarity	0.7762	NPC107077
Intermediate Similarity	0.7752	NPC19170
Intermediate Similarity	0.775	NPC175474
Intermediate Similarity	0.7749	NPC474561
Intermediate Similarity	0.7749	NPC49954
Intermediate Similarity	0.7745	NPC227582
Intermediate Similarity	0.7744	NPC59269
Intermediate Similarity	0.7742	NPC312942
Intermediate Similarity	0.7742	NPC327095
Intermediate Similarity	0.7739	NPC478077
Intermediate Similarity	0.7718	NPC79129
Intermediate Similarity	0.7718	NPC249150
Intermediate Similarity	0.7718	NPC49196
Intermediate Similarity	0.7718	NPC195461
Intermediate Similarity	0.7718	NPC81654
Intermediate Similarity	0.7718	NPC313985
Intermediate Similarity	0.771	NPC470732
Intermediate Similarity	0.7707	NPC52557
Intermediate Similarity	0.7707	NPC265576
Intermediate Similarity	0.7706	NPC476817
Intermediate Similarity	0.7706	NPC40455
Intermediate Similarity	0.7704	NPC219336
Intermediate Similarity	0.7704	NPC55772
Intermediate Similarity	0.7703	NPC89987
Intermediate Similarity	0.7692	NPC326363
Intermediate Similarity	0.7684	NPC282231
Intermediate Similarity	0.7668	NPC323752
Intermediate Similarity	0.7665	NPC91179
Intermediate Similarity	0.7653	NPC183662
Intermediate Similarity	0.7653	NPC15573
Intermediate Similarity	0.7653	NPC217372
Intermediate Similarity	0.765	NPC272174
Intermediate Similarity	0.7647	NPC297862
Intermediate Similarity	0.7641	NPC469938
Intermediate Similarity	0.7633	NPC252338
Intermediate Similarity	0.7632	NPC279918
Intermediate Similarity	0.7624	NPC472112
Intermediate Similarity	0.7621	NPC470499
Intermediate Similarity	0.7621	NPC50503
Intermediate Similarity	0.7619	NPC471191
Intermediate Similarity	0.7615	NPC474896
Intermediate Similarity	0.7614	NPC248462
Intermediate Similarity	0.76	NPC15102
Intermediate Similarity	0.7596	NPC300183
Intermediate Similarity	0.759	NPC161861
Intermediate Similarity	0.7585	NPC74413
Intermediate Similarity	0.7583	NPC323927
Intermediate Similarity	0.7581	NPC313640
Intermediate Similarity	0.758	NPC31097
Intermediate Similarity	0.7576	NPC469896
Intermediate Similarity	0.7566	NPC184225
Intermediate Similarity	0.7563	NPC111275
Intermediate Similarity	0.7557	NPC475338
Intermediate Similarity	0.7557	NPC909
Intermediate Similarity	0.7556	NPC325976
Intermediate Similarity	0.7553	NPC469765
Intermediate Similarity	0.7553	NPC469763
Intermediate Similarity	0.7553	NPC73952
Intermediate Similarity	0.7553	NPC469760
Intermediate Similarity	0.7553	NPC469786
Intermediate Similarity	0.7553	NPC25008
Intermediate Similarity	0.7553	NPC259644
Intermediate Similarity	0.7552	NPC194640
Intermediate Similarity	0.7552	NPC21174
Intermediate Similarity	0.7552	NPC311276
Intermediate Similarity	0.7552	NPC271797
Intermediate Similarity	0.7549	NPC472113
Intermediate Similarity	0.7548	NPC470497
Intermediate Similarity	0.7536	NPC475288
Intermediate Similarity	0.7534	NPC69843
Intermediate Similarity	0.7524	NPC11445
Intermediate Similarity	0.7513	NPC211572
Intermediate Similarity	0.7513	NPC80597
Intermediate Similarity	0.7513	NPC75540
Intermediate Similarity	0.7513	NPC70922
Intermediate Similarity	0.7513	NPC212376
Intermediate Similarity	0.7512	NPC133003
Intermediate Similarity	0.75	NPC253987
Intermediate Similarity	0.75	NPC472108
Intermediate Similarity	0.75	NPC470205
Intermediate Similarity	0.75	NPC243716
Intermediate Similarity	0.75	NPC166492
Intermediate Similarity	0.75	NPC473362
Intermediate Similarity	0.75	NPC139291
Intermediate Similarity	0.75	NPC472123
Intermediate Similarity	0.7488	NPC63199
Intermediate Similarity	0.7488	NPC196251
Intermediate Similarity	0.7488	NPC111602
Intermediate Similarity	0.7488	NPC102338
Intermediate Similarity	0.7488	NPC262898
Intermediate Similarity	0.7488	NPC207020
Intermediate Similarity	0.7487	NPC15840
Intermediate Similarity	0.7477	NPC174788
Intermediate Similarity	0.7477	NPC475736
Intermediate Similarity	0.7476	NPC157828
Intermediate Similarity	0.7476	NPC294693
Intermediate Similarity	0.7476	NPC195239
Intermediate Similarity	0.7476	NPC260900
Intermediate Similarity	0.7475	NPC64436
Intermediate Similarity	0.7474	NPC54988
Intermediate Similarity	0.7463	NPC477003
Intermediate Similarity	0.7463	NPC472294
Intermediate Similarity	0.7454	NPC221100
Intermediate Similarity	0.7454	NPC234078
Intermediate Similarity	0.7452	NPC131887
Intermediate Similarity	0.7451	NPC95783
Intermediate Similarity	0.7451	NPC469501
Intermediate Similarity	0.7451	NPC469470
Intermediate Similarity	0.7451	NPC329858
Intermediate Similarity	0.745	NPC233936
Intermediate Similarity	0.7444	NPC475258
Intermediate Similarity	0.7441	NPC317701
Intermediate Similarity	0.744	NPC179701
Intermediate Similarity	0.7438	NPC472323
Intermediate Similarity	0.7435	NPC469762
Intermediate Similarity	0.7418	NPC477065
Intermediate Similarity	0.7413	NPC472109
Intermediate Similarity	0.7413	NPC472110
Intermediate Similarity	0.7411	NPC33949
Intermediate Similarity	0.74	NPC16659

Drug Structure

NPD7594 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 -4.6962 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -3.3966 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 1.7321 1.0000 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 -5.4976 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4539 -2.6535 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 -0.8660 2.5000 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 -6.9757 -0.0933 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 -0.0000 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 -6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 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 -4.3301 1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6394 -0.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 25 16 1 6 0 0 0 25 28 1 0 0 0 0 25 34 1 0 0 0 0 26 17 1 1 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 2 0 0 0 0 28 33 2 3 0 0 0 28 38 1 0 0 0 0 29 34 2 3 0 0 0 29 39 1 0 0 0 0 29 41 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 40 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311188
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.28
ALogP	-0.576
MLogP	3.77
XLogP	5.809
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	130.82
RO5 Violation	1