NPASS drugs

Drug Information

Drug ID:	NPD7001
Drug Name:	Ruboxistaurin
Molecular Formula:	C28H28N4O3
Canonical SMILES:	CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=NC2=O)O)C
Standard InCHI:	InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
Standard InCHIKey:	ZCBUQCWBWNUWSU-SFHVURJKSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7001

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	249
0.1-0.2	1331
0.2-0.3	7979
0.3-0.4	13949
0.4-0.5	3955
0.5-0.6	1515
0.6-0.7	1545
0.7-0.8	358
0.8-0.85	8
0.85-0.9	1
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	0.8789	NPC131887
Intermediate Similarity	0.8308	NPC67288
Intermediate Similarity	0.8204	NPC264285
Intermediate Similarity	0.8155	NPC472285
Intermediate Similarity	0.8141	NPC476073
Intermediate Similarity	0.8071	NPC227582
Intermediate Similarity	0.8058	NPC478157
Intermediate Similarity	0.8048	NPC16352
Intermediate Similarity	0.803	NPC149708
Intermediate Similarity	0.799	NPC478158
Intermediate Similarity	0.7989	NPC64436
Intermediate Similarity	0.795	NPC252338
Intermediate Similarity	0.7931	NPC317373
Intermediate Similarity	0.7913	NPC82370
Intermediate Similarity	0.79	NPC74413
Intermediate Similarity	0.7882	NPC327592
Intermediate Similarity	0.788	NPC220852
Intermediate Similarity	0.7871	NPC328318
Intermediate Similarity	0.7871	NPC57398
Intermediate Similarity	0.7871	NPC328596
Intermediate Similarity	0.7871	NPC193761
Intermediate Similarity	0.7871	NPC260900
Intermediate Similarity	0.7854	NPC285343
Intermediate Similarity	0.7853	NPC248462
Intermediate Similarity	0.7847	NPC36405
Intermediate Similarity	0.7822	NPC300183
Intermediate Similarity	0.7816	NPC162860
Intermediate Similarity	0.7806	NPC321708
Intermediate Similarity	0.7751	NPC317752
Intermediate Similarity	0.7744	NPC62510
Intermediate Similarity	0.7718	NPC54420
Intermediate Similarity	0.7717	NPC70155
Intermediate Similarity	0.7714	NPC474412
Intermediate Similarity	0.7703	NPC318299
Intermediate Similarity	0.7696	NPC476874
Intermediate Similarity	0.7692	NPC15801
Intermediate Similarity	0.7673	NPC474916
Intermediate Similarity	0.7673	NPC212213
Intermediate Similarity	0.7659	NPC98715
Intermediate Similarity	0.7655	NPC107836
Intermediate Similarity	0.7639	NPC476818
Intermediate Similarity	0.7638	NPC473763
Intermediate Similarity	0.7638	NPC117244
Intermediate Similarity	0.7617	NPC111275
Intermediate Similarity	0.7604	NPC319232
Intermediate Similarity	0.7604	NPC469938
Intermediate Similarity	0.7604	NPC24370
Intermediate Similarity	0.7602	NPC472119
Intermediate Similarity	0.7593	NPC229893
Intermediate Similarity	0.7583	NPC54744
Intermediate Similarity	0.758	NPC477176
Intermediate Similarity	0.758	NPC470730
Intermediate Similarity	0.758	NPC477175
Intermediate Similarity	0.758	NPC470729
Intermediate Similarity	0.7576	NPC17059
Intermediate Similarity	0.7573	NPC475774
Intermediate Similarity	0.7566	NPC78609
Intermediate Similarity	0.7563	NPC15102
Intermediate Similarity	0.7562	NPC267343
Intermediate Similarity	0.7548	NPC225821
Intermediate Similarity	0.7548	NPC46225
Intermediate Similarity	0.7545	NPC474877
Intermediate Similarity	0.7545	NPC475969
Intermediate Similarity	0.7545	NPC477177
Intermediate Similarity	0.7545	NPC475859
Intermediate Similarity	0.7538	NPC15840
Intermediate Similarity	0.7536	NPC151976
Intermediate Similarity	0.7536	NPC87856
Intermediate Similarity	0.7535	NPC276657
Intermediate Similarity	0.7534	NPC28945
Intermediate Similarity	0.7525	NPC478077
Intermediate Similarity	0.7523	NPC281049
Intermediate Similarity	0.7512	NPC127677
Intermediate Similarity	0.7512	NPC203614
Intermediate Similarity	0.7512	NPC204491
Intermediate Similarity	0.7512	NPC258062
Intermediate Similarity	0.7511	NPC165743
Intermediate Similarity	0.75	NPC239954
Intermediate Similarity	0.75	NPC113626
Intermediate Similarity	0.75	NPC267965
Intermediate Similarity	0.75	NPC229348
Intermediate Similarity	0.75	NPC282247
Intermediate Similarity	0.75	NPC238457
Intermediate Similarity	0.75	NPC154339
Intermediate Similarity	0.7477	NPC63279
Intermediate Similarity	0.7477	NPC323752
Intermediate Similarity	0.7476	NPC475506
Intermediate Similarity	0.7476	NPC271862
Intermediate Similarity	0.7475	NPC198673
Intermediate Similarity	0.7463	NPC123395
Intermediate Similarity	0.7463	NPC476460
Intermediate Similarity	0.7462	NPC159125
Intermediate Similarity	0.7455	NPC33949
Intermediate Similarity	0.7453	NPC118940
Intermediate Similarity	0.7453	NPC75634
Intermediate Similarity	0.745	NPC213629
Intermediate Similarity	0.7444	NPC325976
Intermediate Similarity	0.7444	NPC316411
Intermediate Similarity	0.7444	NPC297642
Intermediate Similarity	0.744	NPC155143
Intermediate Similarity	0.7437	NPC66210
Intermediate Similarity	0.7437	NPC62749
Intermediate Similarity	0.7437	NPC315555
Intermediate Similarity	0.7437	NPC94752
Intermediate Similarity	0.7436	NPC59269
Intermediate Similarity	0.7436	NPC234987
Intermediate Similarity	0.7432	NPC63031
Intermediate Similarity	0.743	NPC132211
Intermediate Similarity	0.7429	NPC314957
Intermediate Similarity	0.7424	NPC207851
Intermediate Similarity	0.7421	NPC326363
Intermediate Similarity	0.7419	NPC2395
Intermediate Similarity	0.7415	NPC102008
Intermediate Similarity	0.7415	NPC171317
Intermediate Similarity	0.7415	NPC168911
Intermediate Similarity	0.7411	NPC71037
Intermediate Similarity	0.7397	NPC235885
Intermediate Similarity	0.7393	NPC107077
Intermediate Similarity	0.7393	NPC223791
Intermediate Similarity	0.7387	NPC267853
Intermediate Similarity	0.7387	NPC79062
Intermediate Similarity	0.7387	NPC308931
Intermediate Similarity	0.7387	NPC315062
Intermediate Similarity	0.7387	NPC282103
Intermediate Similarity	0.7387	NPC472107
Intermediate Similarity	0.7387	NPC99939
Intermediate Similarity	0.7381	NPC53344
Intermediate Similarity	0.7379	NPC293917
Intermediate Similarity	0.7361	NPC473310
Intermediate Similarity	0.7361	NPC477714
Intermediate Similarity	0.736	NPC24864
Intermediate Similarity	0.736	NPC91179
Intermediate Similarity	0.7354	NPC89987
Intermediate Similarity	0.7354	NPC244897
Intermediate Similarity	0.7353	NPC195239
Intermediate Similarity	0.7353	NPC157828
Intermediate Similarity	0.735	NPC235684
Intermediate Similarity	0.7347	NPC211997
Intermediate Similarity	0.7344	NPC114637
Intermediate Similarity	0.7337	NPC258480
Intermediate Similarity	0.7337	NPC228835
Intermediate Similarity	0.7336	NPC31700
Intermediate Similarity	0.733	NPC476491
Intermediate Similarity	0.733	NPC470499
Intermediate Similarity	0.733	NPC473640
Intermediate Similarity	0.733	NPC57690
Intermediate Similarity	0.733	NPC311276
Intermediate Similarity	0.7327	NPC83111
Intermediate Similarity	0.7321	NPC200836
Intermediate Similarity	0.732	NPC158129
Intermediate Similarity	0.7318	NPC313884
Intermediate Similarity	0.7318	NPC98371
Intermediate Similarity	0.7317	NPC472116
Intermediate Similarity	0.7317	NPC11445
Intermediate Similarity	0.7315	NPC312645
Intermediate Similarity	0.7315	NPC477715
Intermediate Similarity	0.7313	NPC278434
Intermediate Similarity	0.7313	NPC472323
Intermediate Similarity	0.731	NPC55772
Intermediate Similarity	0.731	NPC141377
Intermediate Similarity	0.731	NPC126709
Intermediate Similarity	0.731	NPC248041
Intermediate Similarity	0.7304	NPC192306
Intermediate Similarity	0.7302	NPC129721
Intermediate Similarity	0.73	NPC163421
Intermediate Similarity	0.73	NPC188387
Intermediate Similarity	0.7296	NPC150048
Intermediate Similarity	0.7296	NPC203754
Intermediate Similarity	0.7296	NPC267885
Intermediate Similarity	0.7296	NPC134586
Intermediate Similarity	0.7295	NPC100321
Intermediate Similarity	0.7295	NPC474767
Intermediate Similarity	0.7295	NPC81535
Intermediate Similarity	0.7294	NPC272174
Intermediate Similarity	0.7286	NPC469358
Intermediate Similarity	0.7286	NPC143533
Intermediate Similarity	0.7286	NPC473376
Intermediate Similarity	0.7277	NPC476231
Intermediate Similarity	0.7273	NPC147446
Intermediate Similarity	0.7273	NPC211813
Intermediate Similarity	0.7268	NPC289299
Intermediate Similarity	0.7268	NPC57994
Intermediate Similarity	0.7263	NPC92796
Intermediate Similarity	0.7263	NPC135141
Intermediate Similarity	0.726	NPC470497
Intermediate Similarity	0.726	NPC214428
Intermediate Similarity	0.726	NPC213308
Intermediate Similarity	0.726	NPC474896
Intermediate Similarity	0.7259	NPC84827
Intermediate Similarity	0.7259	NPC145885
Intermediate Similarity	0.7259	NPC14113
Intermediate Similarity	0.7257	NPC477549
Intermediate Similarity	0.7256	NPC234078
Intermediate Similarity	0.7256	NPC221100
Intermediate Similarity	0.7254	NPC56233
Intermediate Similarity	0.7252	NPC192712
Intermediate Similarity	0.7252	NPC475258
Intermediate Similarity	0.7251	NPC277350
Intermediate Similarity	0.7248	NPC313804
Intermediate Similarity	0.7248	NPC315804

Drug Structure

NPD7001 OpenBabel08211711352D 36 41 0 0 1 0 0 0 0 0999 V2000 2.3017 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 3.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 2.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 3.1206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0099 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 0.0598 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 1.8017 4.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.9515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 2.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 35 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 15 1 1 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 34 2 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000906
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	153999
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.22
ALogP	-0.9766
MLogP	3.77
XLogP	4.201
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	71.99
RO5 Violation	0