NPASS drugs

Drug Information

Drug ID:	NPD6164
Drug Name:	Sotrastaurin Acetate
Molecular Formula:	C25H22N6O2.C2H4O2
Canonical SMILES:	CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=NC1=O)O)c1c[nH]c2c1cccc2.CC(=O)O
Standard InCHI:	InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)
Standard InCHIKey:	RVEUYBMXVVDLFO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6164

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	417
0.1-0.2	2648
0.2-0.3	10578
0.3-0.4	12508
0.4-0.5	1944
0.5-0.6	1358
0.6-0.7	1167
0.7-0.8	267
0.8-0.85	2
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	0.866	NPC282247
Intermediate Similarity	0.8341	NPC131887
Intermediate Similarity	0.8153	NPC156003
Intermediate Similarity	0.7926	NPC6865
Intermediate Similarity	0.7926	NPC153980
Intermediate Similarity	0.7922	NPC171393
Intermediate Similarity	0.7922	NPC295452
Intermediate Similarity	0.788	NPC72956
Intermediate Similarity	0.7812	NPC130570
Intermediate Similarity	0.7797	NPC477175
Intermediate Similarity	0.7797	NPC470730
Intermediate Similarity	0.7792	NPC74619
Intermediate Similarity	0.7773	NPC227582
Intermediate Similarity	0.7763	NPC475969
Intermediate Similarity	0.7763	NPC471194
Intermediate Similarity	0.7763	NPC475859
Intermediate Similarity	0.7763	NPC471193
Intermediate Similarity	0.7757	NPC476073
Intermediate Similarity	0.7738	NPC471192
Intermediate Similarity	0.7736	NPC67288
Intermediate Similarity	0.7729	NPC165743
Intermediate Similarity	0.7676	NPC63109
Intermediate Similarity	0.7668	NPC264285
Intermediate Similarity	0.7664	NPC252338
Intermediate Similarity	0.7661	NPC116555
Intermediate Similarity	0.7642	NPC69843
Intermediate Similarity	0.7604	NPC473376
Intermediate Similarity	0.7596	NPC62749
Intermediate Similarity	0.7577	NPC229893
Intermediate Similarity	0.7565	NPC477176
Intermediate Similarity	0.7565	NPC470729
Intermediate Similarity	0.7554	NPC477549
Intermediate Similarity	0.7548	NPC15102
Intermediate Similarity	0.7545	NPC267811
Intermediate Similarity	0.7533	NPC16352
Intermediate Similarity	0.7532	NPC474877
Intermediate Similarity	0.7532	NPC477177
Intermediate Similarity	0.7524	NPC321708
Intermediate Similarity	0.7522	NPC272174
Intermediate Similarity	0.7512	NPC17273
Intermediate Similarity	0.7512	NPC135601
Intermediate Similarity	0.7512	NPC141612
Intermediate Similarity	0.7512	NPC111275
Intermediate Similarity	0.7511	NPC473310
Intermediate Similarity	0.7478	NPC476491
Intermediate Similarity	0.7477	NPC82370
Intermediate Similarity	0.7468	NPC63279
Intermediate Similarity	0.7465	NPC300183
Intermediate Similarity	0.7464	NPC99939
Intermediate Similarity	0.7464	NPC308931
Intermediate Similarity	0.7454	NPC74413
Intermediate Similarity	0.7436	NPC297642
Intermediate Similarity	0.7434	NPC475736
Intermediate Similarity	0.7431	NPC260900
Intermediate Similarity	0.7429	NPC94752
Intermediate Similarity	0.7422	NPC470731
Intermediate Similarity	0.7412	NPC474896
Intermediate Similarity	0.7409	NPC471191
Intermediate Similarity	0.7399	NPC54981
Intermediate Similarity	0.7397	NPC317701
Intermediate Similarity	0.7395	NPC39092
Intermediate Similarity	0.7393	NPC17059
Intermediate Similarity	0.738	NPC31097
Intermediate Similarity	0.7378	NPC478157
Intermediate Similarity	0.7357	NPC477714
Intermediate Similarity	0.7356	NPC16659
Intermediate Similarity	0.7352	NPC328596
Intermediate Similarity	0.7352	NPC328318
Intermediate Similarity	0.7348	NPC476817
Intermediate Similarity	0.734	NPC49217
Intermediate Similarity	0.7333	NPC54744
Intermediate Similarity	0.7333	NPC228835
Intermediate Similarity	0.7327	NPC474916
Intermediate Similarity	0.7324	NPC83111
Intermediate Similarity	0.7316	NPC476818
Intermediate Similarity	0.7313	NPC477715
Intermediate Similarity	0.7313	NPC472285
Intermediate Similarity	0.7308	NPC265710
Intermediate Similarity	0.7306	NPC471944
Intermediate Similarity	0.7304	NPC220851
Intermediate Similarity	0.7303	NPC178858
Intermediate Similarity	0.73	NPC184225
Intermediate Similarity	0.7297	NPC54420
Intermediate Similarity	0.7293	NPC276657
Intermediate Similarity	0.7289	NPC471603
Intermediate Similarity	0.7285	NPC475070
Intermediate Similarity	0.7283	NPC77101
Intermediate Similarity	0.7277	NPC207686
Intermediate Similarity	0.7277	NPC213629
Intermediate Similarity	0.7277	NPC472289
Intermediate Similarity	0.7277	NPC175474
Intermediate Similarity	0.7277	NPC89987
Intermediate Similarity	0.7273	NPC57398
Intermediate Similarity	0.7269	NPC202812
Intermediate Similarity	0.7265	NPC326363
Intermediate Similarity	0.7265	NPC116622
Intermediate Similarity	0.7265	NPC71238
Intermediate Similarity	0.726	NPC59269
Intermediate Similarity	0.7257	NPC234078
Intermediate Similarity	0.7257	NPC221100
Intermediate Similarity	0.7252	NPC317373
Intermediate Similarity	0.7251	NPC21429
Intermediate Similarity	0.7251	NPC472294
Intermediate Similarity	0.7248	NPC265576
Intermediate Similarity	0.7244	NPC320968
Intermediate Similarity	0.7243	NPC154339
Intermediate Similarity	0.724	NPC98715
Intermediate Similarity	0.7237	NPC27041
Intermediate Similarity	0.7237	NPC304926
Intermediate Similarity	0.7237	NPC476041
Intermediate Similarity	0.7237	NPC469727
Intermediate Similarity	0.7232	NPC162860
Intermediate Similarity	0.7232	NPC478158
Intermediate Similarity	0.723	NPC278434
Intermediate Similarity	0.7225	NPC248462
Intermediate Similarity	0.7225	NPC11126
Intermediate Similarity	0.7222	NPC33949
Intermediate Similarity	0.7222	NPC267343
Intermediate Similarity	0.722	NPC473362
Intermediate Similarity	0.722	NPC243850
Intermediate Similarity	0.722	NPC78020
Intermediate Similarity	0.722	NPC166492
Intermediate Similarity	0.7218	NPC478006
Intermediate Similarity	0.7217	NPC474195
Intermediate Similarity	0.7217	NPC133003
Intermediate Similarity	0.7215	NPC325976
Intermediate Similarity	0.7212	NPC267885
Intermediate Similarity	0.7209	NPC476460
Intermediate Similarity	0.7207	NPC327592
Intermediate Similarity	0.7205	NPC281049
Intermediate Similarity	0.7202	NPC167710
Intermediate Similarity	0.7198	NPC64216
Intermediate Similarity	0.7196	NPC111602
Intermediate Similarity	0.7196	NPC63199
Intermediate Similarity	0.7196	NPC102338
Intermediate Similarity	0.7196	NPC196251
Intermediate Similarity	0.7193	NPC322064
Intermediate Similarity	0.7193	NPC36405
Intermediate Similarity	0.7193	NPC470732
Intermediate Similarity	0.7189	NPC157828
Intermediate Similarity	0.7189	NPC195239
Intermediate Similarity	0.7181	NPC31700
Intermediate Similarity	0.7177	NPC240088
Intermediate Similarity	0.7177	NPC473380
Intermediate Similarity	0.7176	NPC472113
Intermediate Similarity	0.7175	NPC472064
Intermediate Similarity	0.7169	NPC171317
Intermediate Similarity	0.7169	NPC52557
Intermediate Similarity	0.7167	NPC474196
Intermediate Similarity	0.7163	NPC110500
Intermediate Similarity	0.7163	NPC472112
Intermediate Similarity	0.7163	NPC203468
Intermediate Similarity	0.7163	NPC149155
Intermediate Similarity	0.7156	NPC11445
Intermediate Similarity	0.7156	NPC245916
Intermediate Similarity	0.7156	NPC271862
Intermediate Similarity	0.7154	NPC478009
Intermediate Similarity	0.7154	NPC478010
Intermediate Similarity	0.7149	NPC474412
Intermediate Similarity	0.7143	NPC248041
Intermediate Similarity	0.7143	NPC225821
Intermediate Similarity	0.7143	NPC270918
Intermediate Similarity	0.7143	NPC219336
Intermediate Similarity	0.7143	NPC126709
Intermediate Similarity	0.7143	NPC213468
Intermediate Similarity	0.7143	NPC46225
Intermediate Similarity	0.7143	NPC55772
Intermediate Similarity	0.7137	NPC87856
Intermediate Similarity	0.7137	NPC24370
Intermediate Similarity	0.7137	NPC151976
Intermediate Similarity	0.7137	NPC319232
Intermediate Similarity	0.7137	NPC118940
Intermediate Similarity	0.7137	NPC75634
Intermediate Similarity	0.7136	NPC188387
Intermediate Similarity	0.7136	NPC63751
Intermediate Similarity	0.7136	NPC163421
Intermediate Similarity	0.7136	NPC293917
Intermediate Similarity	0.7136	NPC317430
Intermediate Similarity	0.7131	NPC935
Intermediate Similarity	0.7131	NPC267078
Intermediate Similarity	0.7126	NPC314882
Intermediate Similarity	0.7125	NPC41679
Intermediate Similarity	0.7123	NPC141454
Intermediate Similarity	0.7118	NPC204491
Intermediate Similarity	0.7118	NPC203614
Intermediate Similarity	0.7117	NPC193761
Intermediate Similarity	0.7115	NPC161861
Intermediate Similarity	0.7115	NPC315467
Intermediate Similarity	0.7112	NPC473317
Intermediate Similarity	0.7111	NPC258062
Intermediate Similarity	0.7111	NPC127677
Intermediate Similarity	0.7109	NPC91179
Intermediate Similarity	0.7106	NPC157931
Intermediate Similarity	0.7105	NPC267965
Intermediate Similarity	0.7104	NPC49196
Intermediate Similarity	0.7104	NPC81654
Intermediate Similarity	0.7104	NPC106771
Intermediate Similarity	0.7104	NPC205254
Intermediate Similarity	0.7104	NPC213308
Intermediate Similarity	0.7104	NPC79129

Drug Structure

NPD6164 OpenBabel08211709092D 40 44 0 0 0 0 0 0 0 0999 V2000 5.9896 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -3.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -3.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -3.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -6.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -7.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -3.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -7.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -6.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -8.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3197 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4537 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4537 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -7.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7217 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 24 33 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 38 1 0 0 0 0 32 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	438.18
ALogP	-1.02
MLogP	3.33
XLogP	3.647
HDA	8
HBD	2
Rotatable Bonds	5
TPSA	97.71
RO5 Violation	0