NPASS drugs

Drug Information

Drug ID:	NPD7998
Drug Name:
Molecular Formula:	C36H35N3O4
Canonical SMILES:	Cc1cc(C)cc(c1)C(=O)N([C@@H](C(=N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)O)Cc1ccc(cc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
Standard InCHIKey:	UZDORQWMYRRLQV-JHOUSYSJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7998

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	1447
0.2-0.3	8475
0.3-0.4	14318
0.4-0.5	3194
0.5-0.6	1412
0.6-0.7	1269
0.7-0.8	441
0.8-0.85	44
0.85-0.9	3
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
High Similarity	0.8614	NPC478157
High Similarity	0.855	NPC478158
High Similarity	0.8515	NPC75634
Intermediate Similarity	0.8482	NPC321708
Intermediate Similarity	0.8449	NPC248041
Intermediate Similarity	0.8449	NPC126709
Intermediate Similarity	0.8449	NPC283219
Intermediate Similarity	0.8441	NPC267885
Intermediate Similarity	0.8439	NPC477715
Intermediate Similarity	0.8424	NPC6865
Intermediate Similarity	0.8424	NPC153980
Intermediate Similarity	0.8398	NPC477714
Intermediate Similarity	0.8396	NPC14113
Intermediate Similarity	0.8396	NPC145885
Intermediate Similarity	0.8396	NPC84827
Intermediate Similarity	0.8387	NPC110500
Intermediate Similarity	0.8387	NPC149155
Intermediate Similarity	0.8387	NPC203468
Intermediate Similarity	0.8377	NPC235684
Intermediate Similarity	0.8377	NPC94752
Intermediate Similarity	0.8374	NPC72956
Intermediate Similarity	0.835	NPC473376
Intermediate Similarity	0.8333	NPC471194
Intermediate Similarity	0.8333	NPC471193
Intermediate Similarity	0.8309	NPC281049
Intermediate Similarity	0.829	NPC213629
Intermediate Similarity	0.8272	NPC228835
Intermediate Similarity	0.8267	NPC54420
Intermediate Similarity	0.8238	NPC17059
Intermediate Similarity	0.8232	NPC171317
Intermediate Similarity	0.8213	NPC471192
Intermediate Similarity	0.8191	NPC293917
Intermediate Similarity	0.8186	NPC162860
Intermediate Similarity	0.8172	NPC78020
Intermediate Similarity	0.8159	NPC476874
Intermediate Similarity	0.8158	NPC11126
Intermediate Similarity	0.8158	NPC213468
Intermediate Similarity	0.8107	NPC82370
Intermediate Similarity	0.809	NPC227582
Intermediate Similarity	0.8088	NPC323927
Intermediate Similarity	0.8083	NPC165495
Intermediate Similarity	0.8068	NPC110602
Intermediate Similarity	0.8068	NPC75726
Intermediate Similarity	0.8068	NPC31385
Intermediate Similarity	0.806	NPC252338
Intermediate Similarity	0.8029	NPC54744
Intermediate Similarity	0.8	NPC262898
Intermediate Similarity	0.798	NPC193761
Intermediate Similarity	0.7979	NPC63751
Intermediate Similarity	0.797	NPC83111
Intermediate Similarity	0.7969	NPC55772
Intermediate Similarity	0.796	NPC473640
Intermediate Similarity	0.795	NPC179701
Intermediate Similarity	0.795	NPC11445
Intermediate Similarity	0.7931	NPC300183
Intermediate Similarity	0.7931	NPC475506
Intermediate Similarity	0.7929	NPC117244
Intermediate Similarity	0.7929	NPC473763
Intermediate Similarity	0.7929	NPC476460
Intermediate Similarity	0.7926	NPC160105
Intermediate Similarity	0.7926	NPC326363
Intermediate Similarity	0.7921	NPC100321
Intermediate Similarity	0.7917	NPC111275
Intermediate Similarity	0.7917	NPC476491
Intermediate Similarity	0.79	NPC157828
Intermediate Similarity	0.79	NPC195239
Intermediate Similarity	0.7892	NPC155143
Intermediate Similarity	0.7876	NPC219336
Intermediate Similarity	0.7871	NPC131887
Intermediate Similarity	0.787	NPC319232
Intermediate Similarity	0.787	NPC24370
Intermediate Similarity	0.7867	NPC36405
Intermediate Similarity	0.7853	NPC314603
Intermediate Similarity	0.7843	NPC471944
Intermediate Similarity	0.7835	NPC91179
Intermediate Similarity	0.7833	NPC74413
Intermediate Similarity	0.7831	NPC474561
Intermediate Similarity	0.7831	NPC49954
Intermediate Similarity	0.7824	NPC183662
Intermediate Similarity	0.7824	NPC217372
Intermediate Similarity	0.7824	NPC59269
Intermediate Similarity	0.7824	NPC15573
Intermediate Similarity	0.7819	NPC194640
Intermediate Similarity	0.7812	NPC469938
Intermediate Similarity	0.7806	NPC477003
Intermediate Similarity	0.78	NPC47190
Intermediate Similarity	0.7783	NPC325976
Intermediate Similarity	0.7778	NPC229893
Intermediate Similarity	0.7778	NPC471191
Intermediate Similarity	0.7766	NPC282231
Intermediate Similarity	0.7751	NPC107077
Intermediate Similarity	0.7751	NPC223791
Intermediate Similarity	0.7727	NPC62749
Intermediate Similarity	0.7725	NPC207020
Intermediate Similarity	0.7718	NPC260900
Intermediate Similarity	0.7717	NPC191382
Intermediate Similarity	0.7717	NPC56109
Intermediate Similarity	0.7713	NPC279918
Intermediate Similarity	0.7696	NPC64216
Intermediate Similarity	0.7696	NPC67288
Intermediate Similarity	0.7696	NPC470499
Intermediate Similarity	0.7688	NPC80597
Intermediate Similarity	0.7688	NPC211572
Intermediate Similarity	0.7688	NPC75540
Intermediate Similarity	0.7688	NPC212376
Intermediate Similarity	0.7688	NPC278434
Intermediate Similarity	0.7688	NPC70922
Intermediate Similarity	0.7681	NPC317701
Intermediate Similarity	0.7678	NPC320968
Intermediate Similarity	0.7677	NPC99939
Intermediate Similarity	0.7677	NPC280290
Intermediate Similarity	0.7677	NPC133003
Intermediate Similarity	0.7677	NPC308931
Intermediate Similarity	0.7668	NPC478028
Intermediate Similarity	0.7667	NPC271862
Intermediate Similarity	0.7658	NPC323752
Intermediate Similarity	0.7653	NPC469896
Intermediate Similarity	0.7641	NPC284775
Intermediate Similarity	0.7638	NPC315555
Intermediate Similarity	0.7635	NPC202812
Intermediate Similarity	0.7635	NPC294693
Intermediate Similarity	0.7634	NPC469765
Intermediate Similarity	0.7634	NPC25008
Intermediate Similarity	0.7634	NPC73952
Intermediate Similarity	0.7634	NPC469760
Intermediate Similarity	0.7634	NPC259644
Intermediate Similarity	0.7634	NPC469763
Intermediate Similarity	0.7634	NPC469786
Intermediate Similarity	0.7633	NPC476073
Intermediate Similarity	0.7633	NPC57398
Intermediate Similarity	0.7619	NPC258062
Intermediate Similarity	0.7619	NPC127677
Intermediate Similarity	0.7613	NPC89987
Intermediate Similarity	0.7612	NPC154339
Intermediate Similarity	0.7602	NPC248462
Intermediate Similarity	0.76	NPC478029
Intermediate Similarity	0.7598	NPC472293
Intermediate Similarity	0.7596	NPC98715
Intermediate Similarity	0.7586	NPC472295
Intermediate Similarity	0.7586	NPC269886
Intermediate Similarity	0.7586	NPC247735
Intermediate Similarity	0.7586	NPC472210
Intermediate Similarity	0.7586	NPC81802
Intermediate Similarity	0.7586	NPC267343
Intermediate Similarity	0.7586	NPC304203
Intermediate Similarity	0.7581	NPC472285
Intermediate Similarity	0.758	NPC476818
Intermediate Similarity	0.7578	NPC70155
Intermediate Similarity	0.7576	NPC470205
Intermediate Similarity	0.7571	NPC225821
Intermediate Similarity	0.7571	NPC46225
Intermediate Similarity	0.7571	NPC477065
Intermediate Similarity	0.757	NPC313640
Intermediate Similarity	0.7569	NPC155444
Intermediate Similarity	0.7559	NPC118940
Intermediate Similarity	0.7552	NPC54988
Intermediate Similarity	0.755	NPC474707
Intermediate Similarity	0.7537	NPC472292
Intermediate Similarity	0.7536	NPC315491
Intermediate Similarity	0.7536	NPC45459
Intermediate Similarity	0.7536	NPC470497
Intermediate Similarity	0.7535	NPC203614
Intermediate Similarity	0.7535	NPC204491
Intermediate Similarity	0.7525	NPC329858
Intermediate Similarity	0.7525	NPC233936
Intermediate Similarity	0.7525	NPC71037
Intermediate Similarity	0.7525	NPC324091
Intermediate Similarity	0.7524	NPC477041
Intermediate Similarity	0.7524	NPC477044
Intermediate Similarity	0.7513	NPC469762
Intermediate Similarity	0.7513	NPC201700
Intermediate Similarity	0.75	NPC235885
Intermediate Similarity	0.75	NPC15102
Intermediate Similarity	0.7488	NPC472296
Intermediate Similarity	0.7488	NPC477045
Intermediate Similarity	0.7488	NPC474412
Intermediate Similarity	0.7488	NPC472297
Intermediate Similarity	0.7488	NPC138370
Intermediate Similarity	0.7478	NPC15801
Intermediate Similarity	0.7477	NPC87856
Intermediate Similarity	0.7477	NPC151976
Intermediate Similarity	0.7476	NPC141454
Intermediate Similarity	0.7476	NPC272483
Intermediate Similarity	0.7476	NPC229332
Intermediate Similarity	0.7475	NPC65215
Intermediate Similarity	0.7475	NPC473666
Intermediate Similarity	0.7475	NPC173028
Intermediate Similarity	0.7475	NPC175474
Intermediate Similarity	0.7475	NPC300688
Intermediate Similarity	0.7463	NPC160381
Intermediate Similarity	0.7462	NPC64436
Intermediate Similarity	0.7462	NPC248454
Intermediate Similarity	0.746	NPC469785
Intermediate Similarity	0.7454	NPC132211
Intermediate Similarity	0.7452	NPC49196
Intermediate Similarity	0.7452	NPC81654
Intermediate Similarity	0.7452	NPC195461
Intermediate Similarity	0.7452	NPC79129
Intermediate Similarity	0.7452	NPC249150
Intermediate Similarity	0.7452	NPC313985

Drug Structure

NPD7998 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 3.8301 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 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 0.3660 3.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9641 2.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 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 1.2321 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 15 1 0 0 0 0 13 25 2 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 28 2 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 22 37 1 0 0 0 0 26 27 1 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 32 21 1 1 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 20 1 1 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 34 38 2 3 0 0 0 34 40 1 0 0 0 0 35 39 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012791
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311192
ChEBI
CAS Number

Drug Properties

Molecular Weight	573.26
ALogP	-0.1797
MLogP	4.65
XLogP	11.389
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	105.99
RO5 Violation	2