NPASS drugs

Drug Information

Drug ID:	NPD7193
Drug Name:
Molecular Formula:	C29H30N2O2
Canonical SMILES:	COc1ccccc1CC(=N)N1C[C@H]2[C@@H](C1)C(CCC2=O)(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
Standard InCHIKey:	VWBOQFANCXZMAU-LOSJGSFVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7193

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	181
0.1-0.2	929
0.2-0.3	2974
0.3-0.4	8761
0.4-0.5	4754
0.5-0.6	12076
0.6-0.7	1210
0.7-0.8	5
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	0.7195	NPC324081
Intermediate Similarity	0.7063	NPC471316
Intermediate Similarity	0.7025	NPC325568
Intermediate Similarity	0.7	NPC319320
Intermediate Similarity	0.7	NPC287757
Remote Similarity	0.6994	NPC471396
Remote Similarity	0.6987	NPC283079
Remote Similarity	0.6964	NPC478189
Remote Similarity	0.6959	NPC476443
Remote Similarity	0.6959	NPC133817
Remote Similarity	0.6948	NPC75432
Remote Similarity	0.6946	NPC470019
Remote Similarity	0.6936	NPC475780
Remote Similarity	0.6902	NPC124626
Remote Similarity	0.6879	NPC67080
Remote Similarity	0.6868	NPC115906
Remote Similarity	0.6842	NPC321133
Remote Similarity	0.6832	NPC237227
Remote Similarity	0.6818	NPC471314
Remote Similarity	0.6818	NPC471315
Remote Similarity	0.6813	NPC266425
Remote Similarity	0.679	NPC106606
Remote Similarity	0.6786	NPC90844
Remote Similarity	0.6786	NPC253883
Remote Similarity	0.6786	NPC95075
Remote Similarity	0.6782	NPC22014
Remote Similarity	0.677	NPC470406
Remote Similarity	0.6766	NPC145304
Remote Similarity	0.6766	NPC9373
Remote Similarity	0.6751	NPC14390
Remote Similarity	0.675	NPC118419
Remote Similarity	0.6743	NPC471394
Remote Similarity	0.6743	NPC293164
Remote Similarity	0.6737	NPC281629
Remote Similarity	0.673	NPC206028
Remote Similarity	0.6726	NPC290404
Remote Similarity	0.6722	NPC211713
Remote Similarity	0.6722	NPC88378
Remote Similarity	0.6719	NPC469689
Remote Similarity	0.6719	NPC471031
Remote Similarity	0.6706	NPC219162
Remote Similarity	0.6687	NPC167944
Remote Similarity	0.6687	NPC42793
Remote Similarity	0.6687	NPC231884
Remote Similarity	0.6684	NPC283207
Remote Similarity	0.6667	NPC43275
Remote Similarity	0.6667	NPC328649
Remote Similarity	0.6667	NPC471321
Remote Similarity	0.6667	NPC21425
Remote Similarity	0.6667	NPC214629
Remote Similarity	0.6667	NPC471306
Remote Similarity	0.6648	NPC284842
Remote Similarity	0.6647	NPC233702
Remote Similarity	0.6646	NPC164295
Remote Similarity	0.6646	NPC474610
Remote Similarity	0.6644	NPC186469
Remote Similarity	0.6627	NPC323204
Remote Similarity	0.6627	NPC476444
Remote Similarity	0.6627	NPC476191
Remote Similarity	0.6626	NPC11147
Remote Similarity	0.6623	NPC168050
Remote Similarity	0.6611	NPC474881
Remote Similarity	0.661	NPC153631
Remote Similarity	0.6609	NPC244112
Remote Similarity	0.6608	NPC211296
Remote Similarity	0.6607	NPC247298
Remote Similarity	0.6606	NPC150712
Remote Similarity	0.6604	NPC428300
Remote Similarity	0.659	NPC58661
Remote Similarity	0.659	NPC26601
Remote Similarity	0.6571	NPC323443
Remote Similarity	0.6571	NPC180756
Remote Similarity	0.657	NPC276665
Remote Similarity	0.657	NPC265473
Remote Similarity	0.6566	NPC265335
Remote Similarity	0.6559	NPC473007
Remote Similarity	0.6557	NPC207721
Remote Similarity	0.6554	NPC223207
Remote Similarity	0.6552	NPC56635
Remote Similarity	0.655	NPC7467
Remote Similarity	0.655	NPC130941
Remote Similarity	0.6545	NPC193528
Remote Similarity	0.6543	NPC474200
Remote Similarity	0.6543	NPC258073
Remote Similarity	0.6543	NPC239134
Remote Similarity	0.6543	NPC470392
Remote Similarity	0.6541	NPC99723
Remote Similarity	0.6541	NPC218323
Remote Similarity	0.6538	NPC67978
Remote Similarity	0.6538	NPC303581
Remote Similarity	0.6536	NPC280022
Remote Similarity	0.6536	NPC469505
Remote Similarity	0.6532	NPC326316
Remote Similarity	0.6532	NPC81733
Remote Similarity	0.6529	NPC132771
Remote Similarity	0.6529	NPC245974
Remote Similarity	0.6527	NPC470925
Remote Similarity	0.6527	NPC76312
Remote Similarity	0.6526	NPC196231
Remote Similarity	0.6519	NPC475532
Remote Similarity	0.6517	NPC290755
Remote Similarity	0.6517	NPC304074
Remote Similarity	0.6517	NPC71205
Remote Similarity	0.6517	NPC254700
Remote Similarity	0.6517	NPC471771
Remote Similarity	0.6516	NPC289330
Remote Similarity	0.6516	NPC263835
Remote Similarity	0.6516	NPC160120
Remote Similarity	0.6516	NPC471308
Remote Similarity	0.6516	NPC53596
Remote Similarity	0.6516	NPC17388
Remote Similarity	0.6514	NPC76079
Remote Similarity	0.6509	NPC16188
Remote Similarity	0.6509	NPC80928
Remote Similarity	0.6508	NPC474059
Remote Similarity	0.6506	NPC186647
Remote Similarity	0.6505	NPC298339
Remote Similarity	0.6503	NPC183103
Remote Similarity	0.65	NPC90984
Remote Similarity	0.6497	NPC118804
Remote Similarity	0.6494	NPC114124
Remote Similarity	0.6491	NPC51957
Remote Similarity	0.6491	NPC210437
Remote Similarity	0.6491	NPC16107
Remote Similarity	0.6491	NPC476144
Remote Similarity	0.6491	NPC106295
Remote Similarity	0.6491	NPC144863
Remote Similarity	0.6486	NPC121400
Remote Similarity	0.6484	NPC165285
Remote Similarity	0.6484	NPC164608
Remote Similarity	0.6478	NPC124776
Remote Similarity	0.6477	NPC29647
Remote Similarity	0.6477	NPC170503
Remote Similarity	0.6477	NPC203784
Remote Similarity	0.6477	NPC126519
Remote Similarity	0.6477	NPC146288
Remote Similarity	0.6474	NPC13397
Remote Similarity	0.6471	NPC138083
Remote Similarity	0.6471	NPC299806
Remote Similarity	0.6467	NPC189724
Remote Similarity	0.6467	NPC119652
Remote Similarity	0.6467	NPC308267
Remote Similarity	0.6467	NPC97526
Remote Similarity	0.6467	NPC83289
Remote Similarity	0.6467	NPC314682
Remote Similarity	0.6467	NPC212850
Remote Similarity	0.6467	NPC475421
Remote Similarity	0.6461	NPC160298
Remote Similarity	0.6461	NPC477559
Remote Similarity	0.6461	NPC266753
Remote Similarity	0.6461	NPC232924
Remote Similarity	0.6461	NPC306902
Remote Similarity	0.6458	NPC198401
Remote Similarity	0.6456	NPC255253
Remote Similarity	0.6456	NPC211218
Remote Similarity	0.6452	NPC149285
Remote Similarity	0.6446	NPC194359
Remote Similarity	0.6446	NPC153007
Remote Similarity	0.6446	NPC307401
Remote Similarity	0.6446	NPC225745
Remote Similarity	0.6446	NPC28641
Remote Similarity	0.6444	NPC39103
Remote Similarity	0.6444	NPC186617
Remote Similarity	0.6444	NPC2770
Remote Similarity	0.6443	NPC193906
Remote Similarity	0.6443	NPC23080
Remote Similarity	0.6442	NPC244866
Remote Similarity	0.6441	NPC79328
Remote Similarity	0.6437	NPC8337
Remote Similarity	0.6437	NPC85747
Remote Similarity	0.6433	NPC475839
Remote Similarity	0.6433	NPC2672
Remote Similarity	0.6433	NPC290038
Remote Similarity	0.6429	NPC25648
Remote Similarity	0.6429	NPC188163
Remote Similarity	0.6429	NPC328750
Remote Similarity	0.6429	NPC469954
Remote Similarity	0.6429	NPC213206
Remote Similarity	0.6429	NPC79372
Remote Similarity	0.6429	NPC241055
Remote Similarity	0.6429	NPC474915
Remote Similarity	0.6425	NPC469479
Remote Similarity	0.6424	NPC213122
Remote Similarity	0.6421	NPC473008
Remote Similarity	0.642	NPC41178
Remote Similarity	0.642	NPC123323
Remote Similarity	0.642	NPC57552
Remote Similarity	0.642	NPC216459
Remote Similarity	0.642	NPC138487
Remote Similarity	0.6416	NPC469540
Remote Similarity	0.6416	NPC469539
Remote Similarity	0.6416	NPC478163
Remote Similarity	0.6416	NPC92541
Remote Similarity	0.6415	NPC62101
Remote Similarity	0.6415	NPC95733
Remote Similarity	0.641	NPC246214
Remote Similarity	0.6409	NPC471568
Remote Similarity	0.6409	NPC473693
Remote Similarity	0.6409	NPC86144
Remote Similarity	0.6409	NPC304659

Drug Structure

NPD7193 OpenBabel08211711362D 34 38 0 0 1 0 0 0 0 0999 V2000 -6.7356 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 0.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 0.8438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9744 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9744 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -0.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 2.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 0.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 27 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 19 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 20 1 6 0 0 0 25 29 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005856
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107686
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.23
ALogP	-1.4576
MLogP	4.21
XLogP	9.894
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	53.39
RO5 Violation	1