NPASS drugs

Drug Information

Drug ID:	NPD7000
Drug Name:
Molecular Formula:	C28H28N4O2
Canonical SMILES:	CN(C[C@H]1CCn2c(C1)c(C1=C(C(=NC1=O)O)c1cn(c3c1cccc3)C)c1c2cccc1)C
Standard InCHI:	InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
Standard InCHIKey:	FXGHOAZJQNLNFD-KRWDZBQOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7000

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	314
0.1-0.2	1809
0.2-0.3	9230
0.3-0.4	13340
0.4-0.5	2968
0.5-0.6	1264
0.6-0.7	1520
0.7-0.8	434
0.8-0.85	10
0.85-0.9	0
0.9-0.95	1
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	0.9076	NPC131887
Intermediate Similarity	0.849	NPC476073
Intermediate Similarity	0.8377	NPC67288
Intermediate Similarity	0.8325	NPC227582
Intermediate Similarity	0.8306	NPC248462
Intermediate Similarity	0.8267	NPC264285
Intermediate Similarity	0.8251	NPC64436
Intermediate Similarity	0.8196	NPC252338
Intermediate Similarity	0.8112	NPC57398
Intermediate Similarity	0.8107	NPC16352
Intermediate Similarity	0.8093	NPC474916
Intermediate Similarity	0.797	NPC82370
Intermediate Similarity	0.7959	NPC74413
Intermediate Similarity	0.7958	NPC321708
Intermediate Similarity	0.7929	NPC260900
Intermediate Similarity	0.7861	NPC111275
Intermediate Similarity	0.7853	NPC478077
Intermediate Similarity	0.7853	NPC62749
Intermediate Similarity	0.7839	NPC328318
Intermediate Similarity	0.7839	NPC328596
Intermediate Similarity	0.7831	NPC113626
Intermediate Similarity	0.781	NPC229893
Intermediate Similarity	0.7789	NPC300183
Intermediate Similarity	0.7784	NPC117244
Intermediate Similarity	0.7784	NPC473763
Intermediate Similarity	0.7778	NPC15840
Intermediate Similarity	0.7778	NPC472285
Intermediate Similarity	0.7773	NPC476818
Intermediate Similarity	0.7772	NPC56233
Intermediate Similarity	0.7749	NPC472119
Intermediate Similarity	0.7735	NPC129721
Intermediate Similarity	0.7723	NPC317373
Intermediate Similarity	0.7718	NPC282247
Intermediate Similarity	0.7708	NPC99939
Intermediate Similarity	0.7708	NPC308931
Intermediate Similarity	0.7708	NPC15102
Intermediate Similarity	0.7696	NPC159125
Intermediate Similarity	0.7685	NPC54420
Intermediate Similarity	0.7681	NPC474412
Intermediate Similarity	0.7673	NPC327592
Intermediate Similarity	0.7672	NPC234987
Intermediate Similarity	0.7672	NPC59269
Intermediate Similarity	0.7667	NPC276657
Intermediate Similarity	0.7662	NPC211813
Intermediate Similarity	0.7661	NPC285343
Intermediate Similarity	0.766	NPC469938
Intermediate Similarity	0.7656	NPC473310
Intermediate Similarity	0.7644	NPC36405
Intermediate Similarity	0.7633	NPC31700
Intermediate Similarity	0.7629	NPC17059
Intermediate Similarity	0.7624	NPC98715
Intermediate Similarity	0.7624	NPC200836
Intermediate Similarity	0.7617	NPC476491
Intermediate Similarity	0.761	NPC162860
Intermediate Similarity	0.7604	NPC220852
Intermediate Similarity	0.7602	NPC476460
Intermediate Similarity	0.7596	NPC478157
Intermediate Similarity	0.7592	NPC24864
Intermediate Similarity	0.759	NPC213629
Intermediate Similarity	0.7577	NPC94752
Intermediate Similarity	0.7576	NPC195239
Intermediate Similarity	0.7576	NPC157828
Intermediate Similarity	0.7571	NPC477714
Intermediate Similarity	0.7568	NPC478182
Intermediate Similarity	0.7551	NPC83111
Intermediate Similarity	0.755	NPC212213
Intermediate Similarity	0.755	NPC149708
Intermediate Similarity	0.755	NPC171317
Intermediate Similarity	0.7549	NPC238457
Intermediate Similarity	0.7538	NPC11445
Intermediate Similarity	0.7538	NPC472323
Intermediate Similarity	0.7537	NPC317701
Intermediate Similarity	0.7537	NPC53144
Intermediate Similarity	0.7525	NPC267343
Intermediate Similarity	0.7524	NPC271862
Intermediate Similarity	0.7512	NPC46225
Intermediate Similarity	0.7512	NPC53344
Intermediate Similarity	0.7512	NPC225821
Intermediate Similarity	0.75	NPC28945
Intermediate Similarity	0.75	NPC92796
Intermediate Similarity	0.75	NPC151976
Intermediate Similarity	0.75	NPC87856
Intermediate Similarity	0.75	NPC135141
Intermediate Similarity	0.7489	NPC325976
Intermediate Similarity	0.7487	NPC66210
Intermediate Similarity	0.7477	NPC207686
Intermediate Similarity	0.7476	NPC204491
Intermediate Similarity	0.7476	NPC203614
Intermediate Similarity	0.7476	NPC127677
Intermediate Similarity	0.7476	NPC258062
Intermediate Similarity	0.7474	NPC258480
Intermediate Similarity	0.7474	NPC228835
Intermediate Similarity	0.7465	NPC326363
Intermediate Similarity	0.7465	NPC470730
Intermediate Similarity	0.7465	NPC470729
Intermediate Similarity	0.7465	NPC477175
Intermediate Similarity	0.7465	NPC477176
Intermediate Similarity	0.7464	NPC267965
Intermediate Similarity	0.7464	NPC317752
Intermediate Similarity	0.7462	NPC154339
Intermediate Similarity	0.7455	NPC78609
Intermediate Similarity	0.7449	NPC278434
Intermediate Similarity	0.7448	NPC213468
Intermediate Similarity	0.7448	NPC55772
Intermediate Similarity	0.7447	NPC78020
Intermediate Similarity	0.7443	NPC70155
Intermediate Similarity	0.7441	NPC477715
Intermediate Similarity	0.744	NPC478158
Intermediate Similarity	0.7437	NPC304203
Intermediate Similarity	0.7435	NPC267885
Intermediate Similarity	0.7431	NPC475969
Intermediate Similarity	0.7431	NPC475859
Intermediate Similarity	0.7431	NPC477177
Intermediate Similarity	0.7431	NPC474877
Intermediate Similarity	0.7429	NPC237740
Intermediate Similarity	0.7426	NPC81535
Intermediate Similarity	0.7426	NPC293917
Intermediate Similarity	0.7423	NPC143533
Intermediate Similarity	0.7421	NPC15801
Intermediate Similarity	0.7418	NPC272174
Intermediate Similarity	0.7416	NPC318299
Intermediate Similarity	0.7416	NPC75634
Intermediate Similarity	0.7415	NPC473376
Intermediate Similarity	0.7409	NPC91179
Intermediate Similarity	0.7405	NPC293487
Intermediate Similarity	0.7402	NPC193761
Intermediate Similarity	0.7397	NPC165743
Intermediate Similarity	0.7397	NPC63031
Intermediate Similarity	0.7396	NPC157583
Intermediate Similarity	0.7394	NPC114637
Intermediate Similarity	0.7393	NPC132211
Intermediate Similarity	0.7389	NPC213308
Intermediate Similarity	0.7385	NPC472294
Intermediate Similarity	0.7383	NPC474896
Intermediate Similarity	0.7382	NPC149155
Intermediate Similarity	0.7382	NPC203468
Intermediate Similarity	0.7382	NPC139763
Intermediate Similarity	0.7382	NPC469529
Intermediate Similarity	0.7382	NPC110500
Intermediate Similarity	0.7376	NPC239954
Intermediate Similarity	0.7376	NPC102008
Intermediate Similarity	0.7368	NPC158129
Intermediate Similarity	0.7364	NPC63279
Intermediate Similarity	0.7363	NPC245916
Intermediate Similarity	0.7363	NPC472116
Intermediate Similarity	0.7358	NPC126709
Intermediate Similarity	0.7358	NPC476041
Intermediate Similarity	0.7358	NPC248041
Intermediate Similarity	0.7358	NPC304926
Intermediate Similarity	0.7354	NPC63751
Intermediate Similarity	0.7353	NPC471944
Intermediate Similarity	0.735	NPC198673
Intermediate Similarity	0.7349	NPC31097
Intermediate Similarity	0.7347	NPC79062
Intermediate Similarity	0.7347	NPC472107
Intermediate Similarity	0.7347	NPC282103
Intermediate Similarity	0.7344	NPC150048
Intermediate Similarity	0.7344	NPC203754
Intermediate Similarity	0.7339	NPC33949
Intermediate Similarity	0.7333	NPC6865
Intermediate Similarity	0.7333	NPC153980
Intermediate Similarity	0.733	NPC297642
Intermediate Similarity	0.733	NPC475070
Intermediate Similarity	0.7326	NPC194881
Intermediate Similarity	0.7324	NPC281049
Intermediate Similarity	0.7323	NPC175474
Intermediate Similarity	0.7321	NPC85273
Intermediate Similarity	0.732	NPC271792
Intermediate Similarity	0.7313	NPC107836
Intermediate Similarity	0.731	NPC315555
Intermediate Similarity	0.731	NPC235684
Intermediate Similarity	0.7306	NPC145885
Intermediate Similarity	0.7306	NPC326575
Intermediate Similarity	0.7306	NPC84827
Intermediate Similarity	0.7306	NPC14113
Intermediate Similarity	0.7302	NPC49954
Intermediate Similarity	0.7302	NPC160105
Intermediate Similarity	0.7302	NPC474561
Intermediate Similarity	0.7302	NPC478183
Intermediate Similarity	0.73	NPC471386
Intermediate Similarity	0.7299	NPC234078
Intermediate Similarity	0.7299	NPC221100
Intermediate Similarity	0.7297	NPC477549
Intermediate Similarity	0.7291	NPC168911
Intermediate Similarity	0.7287	NPC478184
Intermediate Similarity	0.7286	NPC72956
Intermediate Similarity	0.7286	NPC95783
Intermediate Similarity	0.7282	NPC475774
Intermediate Similarity	0.7282	NPC71037
Intermediate Similarity	0.7277	NPC27041
Intermediate Similarity	0.7273	NPC131718
Intermediate Similarity	0.7273	NPC61038
Intermediate Similarity	0.7269	NPC178858
Intermediate Similarity	0.7268	NPC11126
Intermediate Similarity	0.7268	NPC283219
Intermediate Similarity	0.7264	NPC326422
Intermediate Similarity	0.726	NPC473362
Intermediate Similarity	0.726	NPC156003
Intermediate Similarity	0.726	NPC166492
Intermediate Similarity	0.7259	NPC62510

Drug Structure

NPD7000 OpenBabel08211711352D 35 40 0 0 1 0 0 0 0 0999 V2000 -2.4462 -2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 -0.7546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1226 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 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 -3.4407 -2.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 1.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 0.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.8366 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 31 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 15 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 26 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 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127757
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.22
ALogP	-0.9367
MLogP	3.88
XLogP	5.018
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	62.76
RO5 Violation	1