NPASS drugs

Drug Information

Drug ID:	NPD7164
Drug Name:	CP-663427
Molecular Formula:	C29H25Cl2N5O
Canonical SMILES:	Clc1ccc(cn1)C(c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2CC1CC1)c1cccc(c1)Cl)N
Standard InCHI:	InChI=1S/C29H25Cl2N5O/c1-35-17-33-15-26(35)29(32,21-8-10-27(31)34-14-21)20-7-9-25-24(12-20)23(19-3-2-4-22(30)11-19)13-28(37)36(25)16-18-5-6-18/h2-4,7-15,17-18H,5-6,16,32H2,1H3
Standard InCHIKey:	VXTDNGFVFBFDAK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7164

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	722
0.1-0.2	7620
0.2-0.3	16357
0.3-0.4	2792
0.4-0.5	1544
0.5-0.6	1417
0.6-0.7	419
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7644	NPC478182
Intermediate Similarity	0.7644	NPC478184
Intermediate Similarity	0.7487	NPC293487
Intermediate Similarity	0.7462	NPC317054
Intermediate Similarity	0.7396	NPC477591
Intermediate Similarity	0.7385	NPC478183
Intermediate Similarity	0.732	NPC478185
Intermediate Similarity	0.731	NPC91895
Intermediate Similarity	0.7222	NPC32534
Intermediate Similarity	0.7143	NPC16659
Intermediate Similarity	0.7094	NPC12649
Intermediate Similarity	0.7094	NPC265710
Intermediate Similarity	0.7064	NPC116555
Intermediate Similarity	0.7056	NPC470203
Intermediate Similarity	0.7056	NPC225018
Intermediate Similarity	0.7045	NPC54981
Intermediate Similarity	0.7016	NPC478186
Intermediate Similarity	0.7005	NPC122141
Intermediate Similarity	0.7005	NPC470204
Remote Similarity	0.6976	NPC24864
Remote Similarity	0.6974	NPC476219
Remote Similarity	0.6967	NPC316018
Remote Similarity	0.6967	NPC314058
Remote Similarity	0.6961	NPC473380
Remote Similarity	0.6961	NPC240088
Remote Similarity	0.695	NPC56233
Remote Similarity	0.6909	NPC71238
Remote Similarity	0.6908	NPC471609
Remote Similarity	0.6893	NPC314919
Remote Similarity	0.6888	NPC476297
Remote Similarity	0.6887	NPC315617
Remote Similarity	0.6887	NPC316359
Remote Similarity	0.6875	NPC21429
Remote Similarity	0.6842	NPC308931
Remote Similarity	0.6842	NPC99939
Remote Similarity	0.6837	NPC325903
Remote Similarity	0.6829	NPC280852
Remote Similarity	0.6814	NPC267811
Remote Similarity	0.681	NPC17273
Remote Similarity	0.681	NPC141612
Remote Similarity	0.681	NPC135601
Remote Similarity	0.6804	NPC470111
Remote Similarity	0.6798	NPC116961
Remote Similarity	0.6789	NPC32002
Remote Similarity	0.6789	NPC469308
Remote Similarity	0.6789	NPC315348
Remote Similarity	0.6756	NPC282247
Remote Similarity	0.6735	NPC40070
Remote Similarity	0.6727	NPC317701
Remote Similarity	0.6718	NPC201380
Remote Similarity	0.6718	NPC179787
Remote Similarity	0.6711	NPC153980
Remote Similarity	0.6711	NPC6865
Remote Similarity	0.6709	NPC69843
Remote Similarity	0.6698	NPC198673
Remote Similarity	0.6684	NPC314102
Remote Similarity	0.6684	NPC321911
Remote Similarity	0.6684	NPC251722
Remote Similarity	0.6683	NPC317105
Remote Similarity	0.6667	NPC63545
Remote Similarity	0.6667	NPC72956
Remote Similarity	0.6667	NPC44773
Remote Similarity	0.6667	NPC215584
Remote Similarity	0.6651	NPC168911
Remote Similarity	0.6635	NPC108011
Remote Similarity	0.6633	NPC469811
Remote Similarity	0.6619	NPC307191
Remote Similarity	0.6615	NPC470440
Remote Similarity	0.66	NPC51054
Remote Similarity	0.66	NPC476464
Remote Similarity	0.6583	NPC281094
Remote Similarity	0.6575	NPC212213
Remote Similarity	0.6575	NPC239954
Remote Similarity	0.6573	NPC94752
Remote Similarity	0.6567	NPC476817
Remote Similarity	0.6567	NPC236711
Remote Similarity	0.6564	NPC471193
Remote Similarity	0.6564	NPC471194
Remote Similarity	0.6557	NPC228835
Remote Similarity	0.6553	NPC194411
Remote Similarity	0.655	NPC471192
Remote Similarity	0.6544	NPC188821
Remote Similarity	0.6544	NPC474180
Remote Similarity	0.654	NPC191415
Remote Similarity	0.6535	NPC206819
Remote Similarity	0.6535	NPC300238
Remote Similarity	0.6535	NPC56765
Remote Similarity	0.6535	NPC318065
Remote Similarity	0.6532	NPC471617
Remote Similarity	0.6526	NPC476341
Remote Similarity	0.6524	NPC11126
Remote Similarity	0.6513	NPC20144
Remote Similarity	0.65	NPC265576
Remote Similarity	0.6497	NPC143872
Remote Similarity	0.6495	NPC238499
Remote Similarity	0.6491	NPC471603
Remote Similarity	0.6482	NPC53947
Remote Similarity	0.6481	NPC324091
Remote Similarity	0.6481	NPC231536
Remote Similarity	0.6479	NPC467063
Remote Similarity	0.6478	NPC147983
Remote Similarity	0.6478	NPC177996
Remote Similarity	0.6476	NPC28848
Remote Similarity	0.6476	NPC14325
Remote Similarity	0.6468	NPC120070
Remote Similarity	0.6468	NPC326422
Remote Similarity	0.6459	NPC469529
Remote Similarity	0.6459	NPC275305
Remote Similarity	0.6459	NPC471579
Remote Similarity	0.6459	NPC37423
Remote Similarity	0.6456	NPC49217
Remote Similarity	0.6453	NPC327095
Remote Similarity	0.6453	NPC312942
Remote Similarity	0.645	NPC470233
Remote Similarity	0.6444	NPC267078
Remote Similarity	0.6444	NPC935
Remote Similarity	0.6442	NPC82331
Remote Similarity	0.6439	NPC90723
Remote Similarity	0.6432	NPC102755
Remote Similarity	0.6429	NPC474958
Remote Similarity	0.6426	NPC40455
Remote Similarity	0.642	NPC471614
Remote Similarity	0.6418	NPC200214
Remote Similarity	0.6417	NPC474357
Remote Similarity	0.6408	NPC195507
Remote Similarity	0.6408	NPC2165
Remote Similarity	0.6407	NPC470731
Remote Similarity	0.6402	NPC470323
Remote Similarity	0.6402	NPC165495
Remote Similarity	0.6398	NPC19170
Remote Similarity	0.6398	NPC68354
Remote Similarity	0.6396	NPC220797
Remote Similarity	0.6396	NPC268744
Remote Similarity	0.6396	NPC474318
Remote Similarity	0.6396	NPC201266
Remote Similarity	0.6396	NPC475914
Remote Similarity	0.6396	NPC153123
Remote Similarity	0.6392	NPC169433
Remote Similarity	0.639	NPC194881
Remote Similarity	0.6387	NPC156003
Remote Similarity	0.6384	NPC211813
Remote Similarity	0.6382	NPC114209
Remote Similarity	0.6378	NPC476454
Remote Similarity	0.6373	NPC92796
Remote Similarity	0.6373	NPC475990
Remote Similarity	0.6373	NPC135141
Remote Similarity	0.6372	NPC15102
Remote Similarity	0.6372	NPC133003
Remote Similarity	0.6368	NPC166209
Remote Similarity	0.6368	NPC13456
Remote Similarity	0.6368	NPC469975
Remote Similarity	0.6368	NPC176199
Remote Similarity	0.6368	NPC215795
Remote Similarity	0.6368	NPC248462
Remote Similarity	0.6368	NPC77241
Remote Similarity	0.6368	NPC269203
Remote Similarity	0.6364	NPC204141
Remote Similarity	0.6356	NPC53144
Remote Similarity	0.6356	NPC200836
Remote Similarity	0.6355	NPC83381
Remote Similarity	0.6352	NPC477714
Remote Similarity	0.6351	NPC474916
Remote Similarity	0.635	NPC282531
Remote Similarity	0.6345	NPC476491
Remote Similarity	0.6341	NPC229173
Remote Similarity	0.634	NPC150259
Remote Similarity	0.6338	NPC73994
Remote Similarity	0.6336	NPC470732
Remote Similarity	0.6332	NPC288838
Remote Similarity	0.6327	NPC115611
Remote Similarity	0.6327	NPC473376
Remote Similarity	0.6324	NPC129721
Remote Similarity	0.6324	NPC216643
Remote Similarity	0.6323	NPC81535
Remote Similarity	0.6321	NPC157583
Remote Similarity	0.6321	NPC59269
Remote Similarity	0.6318	NPC297862
Remote Similarity	0.6316	NPC287208
Remote Similarity	0.6316	NPC82548
Remote Similarity	0.6316	NPC65080
Remote Similarity	0.6314	NPC253987
Remote Similarity	0.6313	NPC17059
Remote Similarity	0.6306	NPC167710
Remote Similarity	0.6303	NPC469938
Remote Similarity	0.6301	NPC476460
Remote Similarity	0.6301	NPC39092
Remote Similarity	0.6301	NPC473763
Remote Similarity	0.6301	NPC117244
Remote Similarity	0.63	NPC475288
Remote Similarity	0.63	NPC238457
Remote Similarity	0.6298	NPC114637
Remote Similarity	0.6288	NPC174672
Remote Similarity	0.6288	NPC174758
Remote Similarity	0.6286	NPC201634
Remote Similarity	0.6284	NPC472289
Remote Similarity	0.6284	NPC213629
Remote Similarity	0.6281	NPC314372
Remote Similarity	0.628	NPC271734
Remote Similarity	0.6279	NPC470205
Remote Similarity	0.6278	NPC474389

Drug Structure

NPD7164 OpenBabel08211711362D 39 44 0 0 1 0 0 0 0 0999 V2000 5.4516 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -5.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -3.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.0933 0.0000 N 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 19 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 20 2 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 28 1 0 0 0 0 14 21 2 0 0 0 0 14 34 1 0 0 0 0 15 26 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 33 2 0 0 0 0 17 35 1 0 0 0 0 19 23 1 0 0 0 0 20 29 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 36 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 27 31 1 0 0 0 0 27 34 2 0 0 0 0 28 36 1 0 0 0 0 28 37 2 0 0 0 0 29 32 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000118
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	529.14
ALogP	0.1061
MLogP	3.77
XLogP	5.413
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	77.04
RO5 Violation	1