NPASS drugs

Drug Information

Drug ID:	NPD7665
Drug Name:	Enzastaurin Hydrochloride
Molecular Formula:	C32H29N5O2.ClH
Canonical SMILES:	O=C1N=C(C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C)O.Cl
Standard InCHI:	InChI=1S/C32H29N5O2.ClH/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H
Standard InCHIKey:	UUADYKVKJIMIPA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7665

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	352
0.1-0.2	2080
0.2-0.3	10058
0.3-0.4	13098
0.4-0.5	2188
0.5-0.6	1325
0.6-0.7	1408
0.7-0.8	378
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	0.8698	NPC131887
Intermediate Similarity	0.806	NPC476073
Intermediate Similarity	0.804	NPC67288
Intermediate Similarity	0.799	NPC478077
Intermediate Similarity	0.799	NPC227582
Intermediate Similarity	0.797	NPC57398
Intermediate Similarity	0.796	NPC252338
Intermediate Similarity	0.7958	NPC248462
Intermediate Similarity	0.7952	NPC473310
Intermediate Similarity	0.7952	NPC264285
Intermediate Similarity	0.795	NPC474916
Intermediate Similarity	0.7907	NPC476491
Intermediate Similarity	0.7906	NPC64436
Intermediate Similarity	0.7882	NPC328596
Intermediate Similarity	0.7882	NPC328318
Intermediate Similarity	0.7824	NPC15840
Intermediate Similarity	0.7819	NPC56233
Intermediate Similarity	0.7804	NPC16352
Intermediate Similarity	0.7795	NPC472119
Intermediate Similarity	0.7767	NPC317373
Intermediate Similarity	0.7767	NPC229893
Intermediate Similarity	0.7755	NPC15102
Intermediate Similarity	0.7755	NPC308931
Intermediate Similarity	0.7755	NPC99939
Intermediate Similarity	0.7751	NPC82370
Intermediate Similarity	0.7739	NPC117244
Intermediate Similarity	0.7739	NPC473763
Intermediate Similarity	0.7727	NPC321708
Intermediate Similarity	0.7718	NPC327592
Intermediate Similarity	0.7716	NPC62749
Intermediate Similarity	0.77	NPC477714
Intermediate Similarity	0.7692	NPC113626
Intermediate Similarity	0.7678	NPC282247
Intermediate Similarity	0.7653	NPC477715
Intermediate Similarity	0.7647	NPC74413
Intermediate Similarity	0.7644	NPC54420
Intermediate Similarity	0.7642	NPC478157
Intermediate Similarity	0.7626	NPC66210
Intermediate Similarity	0.7623	NPC285343
Intermediate Similarity	0.7621	NPC260900
Intermediate Similarity	0.7614	NPC258480
Intermediate Similarity	0.7596	NPC238457
Intermediate Similarity	0.7594	NPC317752
Intermediate Similarity	0.7591	NPC470730
Intermediate Similarity	0.7591	NPC477175
Intermediate Similarity	0.7588	NPC472323
Intermediate Similarity	0.7588	NPC17059
Intermediate Similarity	0.7571	NPC162860
Intermediate Similarity	0.757	NPC476041
Intermediate Similarity	0.757	NPC304926
Intermediate Similarity	0.7569	NPC476818
Intermediate Similarity	0.7568	NPC220852
Intermediate Similarity	0.7566	NPC194881
Intermediate Similarity	0.7563	NPC143533
Intermediate Similarity	0.756	NPC473362
Intermediate Similarity	0.756	NPC166492
Intermediate Similarity	0.7559	NPC237740
Intermediate Similarity	0.7557	NPC475969
Intermediate Similarity	0.7557	NPC475859
Intermediate Similarity	0.7547	NPC318299
Intermediate Similarity	0.7545	NPC33949
Intermediate Similarity	0.7538	NPC234987
Intermediate Similarity	0.7538	NPC111275
Intermediate Similarity	0.7536	NPC211813
Intermediate Similarity	0.7534	NPC325976
Intermediate Similarity	0.7526	NPC469938
Intermediate Similarity	0.7525	NPC472294
Intermediate Similarity	0.7523	NPC476817
Intermediate Similarity	0.7523	NPC165743
Intermediate Similarity	0.7512	NPC171317
Intermediate Similarity	0.7512	NPC31700
Intermediate Similarity	0.7511	NPC41679
Intermediate Similarity	0.7511	NPC326363
Intermediate Similarity	0.75	NPC245916
Intermediate Similarity	0.75	NPC317701
Intermediate Similarity	0.75	NPC477549
Intermediate Similarity	0.75	NPC472116
Intermediate Similarity	0.75	NPC200836
Intermediate Similarity	0.7488	NPC472285
Intermediate Similarity	0.7488	NPC478158
Intermediate Similarity	0.7488	NPC300183
Intermediate Similarity	0.7487	NPC79062
Intermediate Similarity	0.7487	NPC472107
Intermediate Similarity	0.7467	NPC28945
Intermediate Similarity	0.7465	NPC153980
Intermediate Similarity	0.7465	NPC6865
Intermediate Similarity	0.7463	NPC213629
Intermediate Similarity	0.7462	NPC24864
Intermediate Similarity	0.7455	NPC475338
Intermediate Similarity	0.7455	NPC909
Intermediate Similarity	0.7451	NPC57994
Intermediate Similarity	0.7451	NPC289299
Intermediate Similarity	0.745	NPC94752
Intermediate Similarity	0.7449	NPC157583
Intermediate Similarity	0.7449	NPC326575
Intermediate Similarity	0.7449	NPC59269
Intermediate Similarity	0.7444	NPC207686
Intermediate Similarity	0.7442	NPC36405
Intermediate Similarity	0.7438	NPC471386
Intermediate Similarity	0.7435	NPC478182
Intermediate Similarity	0.7431	NPC474896
Intermediate Similarity	0.7427	NPC212213
Intermediate Similarity	0.7421	NPC475258
Intermediate Similarity	0.7418	NPC72956
Intermediate Similarity	0.7416	NPC53144
Intermediate Similarity	0.7416	NPC98715
Intermediate Similarity	0.7412	NPC473312
Intermediate Similarity	0.7407	NPC129721
Intermediate Similarity	0.7397	NPC31097
Intermediate Similarity	0.7395	NPC474412
Intermediate Similarity	0.7395	NPC250835
Intermediate Similarity	0.7393	NPC53344
Intermediate Similarity	0.7387	NPC159125
Intermediate Similarity	0.7385	NPC276657
Intermediate Similarity	0.7385	NPC161861
Intermediate Similarity	0.7385	NPC272174
Intermediate Similarity	0.7383	NPC75634
Intermediate Similarity	0.7381	NPC475070
Intermediate Similarity	0.7376	NPC175474
Intermediate Similarity	0.7374	NPC91179
Intermediate Similarity	0.7366	NPC195239
Intermediate Similarity	0.7366	NPC157828
Intermediate Similarity	0.7354	NPC470729
Intermediate Similarity	0.7354	NPC477176
Intermediate Similarity	0.735	NPC228835
Intermediate Similarity	0.7349	NPC234078
Intermediate Similarity	0.7349	NPC221100
Intermediate Similarity	0.7343	NPC265576
Intermediate Similarity	0.733	NPC11445
Intermediate Similarity	0.733	NPC255229
Intermediate Similarity	0.733	NPC81229
Intermediate Similarity	0.7326	NPC40070
Intermediate Similarity	0.7325	NPC477861
Intermediate Similarity	0.7324	NPC271862
Intermediate Similarity	0.7321	NPC474877
Intermediate Similarity	0.7321	NPC477177
Intermediate Similarity	0.7318	NPC253987
Intermediate Similarity	0.7316	NPC178858
Intermediate Similarity	0.7311	NPC46225
Intermediate Similarity	0.7311	NPC225821
Intermediate Similarity	0.731	NPC150048
Intermediate Similarity	0.731	NPC203754
Intermediate Similarity	0.7308	NPC293917
Intermediate Similarity	0.7308	NPC81535
Intermediate Similarity	0.7304	NPC472097
Intermediate Similarity	0.7304	NPC476460
Intermediate Similarity	0.7302	NPC87856
Intermediate Similarity	0.7302	NPC151976
Intermediate Similarity	0.7302	NPC471194
Intermediate Similarity	0.7302	NPC471193
Intermediate Similarity	0.7299	NPC473376
Intermediate Similarity	0.7294	NPC281049
Intermediate Similarity	0.7291	NPC111602
Intermediate Similarity	0.7291	NPC63199
Intermediate Similarity	0.7291	NPC196251
Intermediate Similarity	0.7291	NPC102338
Intermediate Similarity	0.7286	NPC193761
Intermediate Similarity	0.7284	NPC107836
Intermediate Similarity	0.7281	NPC471192
Intermediate Similarity	0.7281	NPC203614
Intermediate Similarity	0.7281	NPC204491
Intermediate Similarity	0.7277	NPC293487
Intermediate Similarity	0.7277	NPC127677
Intermediate Similarity	0.7277	NPC258062
Intermediate Similarity	0.7273	NPC303820
Intermediate Similarity	0.7273	NPC106771
Intermediate Similarity	0.7273	NPC471506
Intermediate Similarity	0.7273	NPC205254
Intermediate Similarity	0.7273	NPC23420
Intermediate Similarity	0.7269	NPC267965
Intermediate Similarity	0.7268	NPC472113
Intermediate Similarity	0.7264	NPC472064
Intermediate Similarity	0.726	NPC149708
Intermediate Similarity	0.726	NPC239954
Intermediate Similarity	0.7259	NPC469529
Intermediate Similarity	0.7257	NPC70155
Intermediate Similarity	0.7257	NPC63279
Intermediate Similarity	0.7255	NPC83111
Intermediate Similarity	0.7255	NPC472112
Intermediate Similarity	0.7254	NPC478184
Intermediate Similarity	0.7252	NPC19170
Intermediate Similarity	0.7248	NPC469727
Intermediate Similarity	0.7241	NPC469734
Intermediate Similarity	0.724	NPC327095
Intermediate Similarity	0.724	NPC312942
Intermediate Similarity	0.7238	NPC475935
Intermediate Similarity	0.7238	NPC94211
Intermediate Similarity	0.7238	NPC52909
Intermediate Similarity	0.7238	NPC471944
Intermediate Similarity	0.7237	NPC15801
Intermediate Similarity	0.7236	NPC133261
Intermediate Similarity	0.7236	NPC11126
Intermediate Similarity	0.7233	NPC304203
Intermediate Similarity	0.7233	NPC326422
Intermediate Similarity	0.7233	NPC198673
Intermediate Similarity	0.7232	NPC156003
Intermediate Similarity	0.7231	NPC317430
Intermediate Similarity	0.7225	NPC220797
Intermediate Similarity	0.7225	NPC474318
Intermediate Similarity	0.7225	NPC268744

Drug Structure

NPD7665 OpenBabel08211712032D 41 46 0 0 0 0 0 0 0 0999 V2000 3.4921 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7910 -4.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2910 -5.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2910 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -2.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2910 -5.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2910 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 -4.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -5.6382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7910 -3.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -3.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -5.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -0.0355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 21 2 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 27 2 0 0 0 0 12 28 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 33 2 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 35 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 33 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 37 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 34 2 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 32 39 2 0 0 0 0 38 41 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	515.23
ALogP	-1.2244
MLogP	4.21
XLogP	6.013
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	75.65
RO5 Violation	1