NPASS drugs

Drug Information

Drug ID:	NPD7071
Drug Name:
Molecular Formula:	C28H34N2O4
Canonical SMILES:	C/C(=CCn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
Standard InCHIKey:	SALVHVNECODMJP-GNUCVDFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7071

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	306
0.1-0.2	1962
0.2-0.3	9692
0.3-0.4	3094
0.4-0.5	12087
0.5-0.6	3355
0.6-0.7	360
0.7-0.8	34
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	0.7868	NPC170333
Intermediate Similarity	0.7647	NPC133156
Intermediate Similarity	0.7562	NPC316282
Intermediate Similarity	0.7488	NPC212123
Intermediate Similarity	0.7487	NPC92803
Intermediate Similarity	0.7487	NPC314659
Intermediate Similarity	0.7475	NPC18890
Intermediate Similarity	0.7465	NPC182853
Intermediate Similarity	0.7436	NPC197335
Intermediate Similarity	0.7399	NPC314702
Intermediate Similarity	0.7385	NPC298320
Intermediate Similarity	0.7381	NPC474366
Intermediate Similarity	0.7311	NPC305542
Intermediate Similarity	0.7286	NPC87391
Intermediate Similarity	0.7281	NPC118189
Intermediate Similarity	0.7281	NPC76478
Intermediate Similarity	0.7264	NPC218303
Intermediate Similarity	0.7243	NPC176113
Intermediate Similarity	0.7196	NPC30749
Intermediate Similarity	0.7183	NPC220241
Intermediate Similarity	0.7183	NPC295479
Intermediate Similarity	0.7173	NPC204867
Intermediate Similarity	0.7163	NPC148391
Intermediate Similarity	0.7143	NPC134702
Intermediate Similarity	0.7116	NPC268223
Intermediate Similarity	0.7097	NPC144691
Intermediate Similarity	0.7083	NPC2905
Intermediate Similarity	0.7071	NPC474815
Intermediate Similarity	0.7045	NPC7560
Intermediate Similarity	0.7039	NPC198401
Intermediate Similarity	0.7037	NPC114468
Intermediate Similarity	0.7024	NPC206109
Intermediate Similarity	0.7024	NPC114039
Intermediate Similarity	0.7	NPC270301
Remote Similarity	0.6986	NPC195120
Remote Similarity	0.6986	NPC87560
Remote Similarity	0.6954	NPC73280
Remote Similarity	0.6939	NPC471778
Remote Similarity	0.6923	NPC182131
Remote Similarity	0.6916	NPC198160
Remote Similarity	0.6904	NPC474814
Remote Similarity	0.6904	NPC112336
Remote Similarity	0.6901	NPC163829
Remote Similarity	0.6893	NPC1820
Remote Similarity	0.6889	NPC13249
Remote Similarity	0.6887	NPC15987
Remote Similarity	0.6869	NPC158551
Remote Similarity	0.6856	NPC199737
Remote Similarity	0.6847	NPC118154
Remote Similarity	0.6847	NPC157983
Remote Similarity	0.6844	NPC285254
Remote Similarity	0.6835	NPC116178
Remote Similarity	0.6821	NPC189116
Remote Similarity	0.6808	NPC288759
Remote Similarity	0.6804	NPC93653
Remote Similarity	0.6804	NPC321166
Remote Similarity	0.6804	NPC217903
Remote Similarity	0.68	NPC471743
Remote Similarity	0.6782	NPC166169
Remote Similarity	0.678	NPC150308
Remote Similarity	0.6765	NPC302235
Remote Similarity	0.6759	NPC16249
Remote Similarity	0.6759	NPC478075
Remote Similarity	0.6755	NPC146370
Remote Similarity	0.6744	NPC313112
Remote Similarity	0.6744	NPC470484
Remote Similarity	0.6744	NPC301292
Remote Similarity	0.6737	NPC241392
Remote Similarity	0.6726	NPC122886
Remote Similarity	0.6717	NPC33507
Remote Similarity	0.6711	NPC251071
Remote Similarity	0.6701	NPC299582
Remote Similarity	0.67	NPC39822
Remote Similarity	0.6685	NPC43218
Remote Similarity	0.6682	NPC470481
Remote Similarity	0.6682	NPC470482
Remote Similarity	0.6667	NPC470485
Remote Similarity	0.6651	NPC1464
Remote Similarity	0.6634	NPC470317
Remote Similarity	0.662	NPC234933
Remote Similarity	0.662	NPC473460
Remote Similarity	0.662	NPC265642
Remote Similarity	0.662	NPC138615
Remote Similarity	0.662	NPC218733
Remote Similarity	0.662	NPC132874
Remote Similarity	0.6618	NPC262725
Remote Similarity	0.6603	NPC313293
Remote Similarity	0.6603	NPC5630
Remote Similarity	0.6595	NPC172222
Remote Similarity	0.6593	NPC329830
Remote Similarity	0.6589	NPC241263
Remote Similarity	0.6578	NPC43477
Remote Similarity	0.6577	NPC250448
Remote Similarity	0.6571	NPC470483
Remote Similarity	0.6569	NPC475094
Remote Similarity	0.6564	NPC220851
Remote Similarity	0.6564	NPC148124
Remote Similarity	0.6562	NPC126556
Remote Similarity	0.6548	NPC27904
Remote Similarity	0.6533	NPC471130
Remote Similarity	0.653	NPC270918
Remote Similarity	0.6522	NPC248903
Remote Similarity	0.652	NPC99724
Remote Similarity	0.6515	NPC191863
Remote Similarity	0.6515	NPC88970
Remote Similarity	0.6515	NPC289776
Remote Similarity	0.6515	NPC133470
Remote Similarity	0.6512	NPC317727
Remote Similarity	0.6497	NPC301163
Remote Similarity	0.6493	NPC203628
Remote Similarity	0.6484	NPC225400
Remote Similarity	0.6478	NPC26928
Remote Similarity	0.6473	NPC99723
Remote Similarity	0.6468	NPC477549
Remote Similarity	0.6468	NPC41216
Remote Similarity	0.6465	NPC112937
Remote Similarity	0.6458	NPC315829
Remote Similarity	0.6456	NPC98416
Remote Similarity	0.6455	NPC470786
Remote Similarity	0.6455	NPC472538
Remote Similarity	0.6455	NPC471155
Remote Similarity	0.6452	NPC232600
Remote Similarity	0.6449	NPC470787
Remote Similarity	0.6449	NPC472540
Remote Similarity	0.6449	NPC472539
Remote Similarity	0.6445	NPC471196
Remote Similarity	0.6445	NPC471195
Remote Similarity	0.6442	NPC471742
Remote Similarity	0.6439	NPC9475
Remote Similarity	0.6438	NPC473422
Remote Similarity	0.6436	NPC204156
Remote Similarity	0.6432	NPC162417
Remote Similarity	0.6432	NPC257763
Remote Similarity	0.6432	NPC253476
Remote Similarity	0.6432	NPC316104
Remote Similarity	0.6432	NPC218388
Remote Similarity	0.6432	NPC475609
Remote Similarity	0.6425	NPC472163
Remote Similarity	0.6425	NPC270241
Remote Similarity	0.6422	NPC470548
Remote Similarity	0.642	NPC67401
Remote Similarity	0.6419	NPC472541
Remote Similarity	0.6419	NPC472542
Remote Similarity	0.6416	NPC313327
Remote Similarity	0.6396	NPC477825
Remote Similarity	0.6396	NPC477160
Remote Similarity	0.639	NPC129624
Remote Similarity	0.6389	NPC100863
Remote Similarity	0.6384	NPC119722
Remote Similarity	0.6384	NPC477826
Remote Similarity	0.6384	NPC477827
Remote Similarity	0.638	NPC53344
Remote Similarity	0.6376	NPC469732
Remote Similarity	0.6372	NPC303214
Remote Similarity	0.6372	NPC469928
Remote Similarity	0.6368	NPC309845
Remote Similarity	0.6367	NPC207620
Remote Similarity	0.6351	NPC330683
Remote Similarity	0.6351	NPC473815
Remote Similarity	0.6351	NPC329567
Remote Similarity	0.6343	NPC169716
Remote Similarity	0.6339	NPC294375
Remote Similarity	0.6335	NPC195787
Remote Similarity	0.6335	NPC246140
Remote Similarity	0.6332	NPC154478
Remote Similarity	0.6329	NPC17160
Remote Similarity	0.6329	NPC313720
Remote Similarity	0.6323	NPC471561
Remote Similarity	0.6322	NPC120239
Remote Similarity	0.6318	NPC295548
Remote Similarity	0.6316	NPC248601
Remote Similarity	0.6309	NPC257851
Remote Similarity	0.6309	NPC157931
Remote Similarity	0.63	NPC322064
Remote Similarity	0.6298	NPC477112
Remote Similarity	0.6298	NPC5167
Remote Similarity	0.6296	NPC238412
Remote Similarity	0.6295	NPC269449
Remote Similarity	0.6291	NPC144381
Remote Similarity	0.629	NPC268077
Remote Similarity	0.6282	NPC194740
Remote Similarity	0.6277	NPC478141
Remote Similarity	0.6275	NPC185172
Remote Similarity	0.6272	NPC477828
Remote Similarity	0.6267	NPC161804
Remote Similarity	0.6266	NPC113455
Remote Similarity	0.6263	NPC47986
Remote Similarity	0.6261	NPC291173
Remote Similarity	0.625	NPC243626
Remote Similarity	0.625	NPC230313
Remote Similarity	0.625	NPC41501
Remote Similarity	0.625	NPC476258
Remote Similarity	0.625	NPC304837
Remote Similarity	0.6244	NPC469671
Remote Similarity	0.6244	NPC126676
Remote Similarity	0.6244	NPC355
Remote Similarity	0.624	NPC291609
Remote Similarity	0.6239	NPC71124
Remote Similarity	0.6238	NPC292143
Remote Similarity	0.6238	NPC139506

Drug Structure

NPD7071 OpenBabel08211711362D 38 40 0 0 0 0 0 0 0 0999 V2000 7.4221 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 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 3.3799 -0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -3.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -4.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -3.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014898
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9868980
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.25
ALogP	1.5961
MLogP	3.88
XLogP	6.007
HDA	3
HBD	4
Rotatable Bonds	15
TPSA	93.03
RO5 Violation	1