NPASS drugs

Drug Information

Drug ID:	NPD6331
Drug Name:	HT-0712
Molecular Formula:	C25H31NO3
Canonical SMILES:	COc1ccc(cc1OC1CCCC1)[C@H]1CN=C([C@@H](C1)Cc1cccc(c1)C)O
Standard InCHI:	InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1
Standard InCHIKey:	ABEJDMOBAFLQNJ-NHCUHLMSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6331

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	130
0.1-0.2	988
0.2-0.3	2380
0.3-0.4	9065
0.4-0.5	4113
0.5-0.6	6693
0.6-0.7	6171
0.7-0.8	1309
0.8-0.85	40
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	0.8603	NPC301713
Intermediate Similarity	0.8489	NPC114102
Intermediate Similarity	0.8429	NPC214869
Intermediate Similarity	0.8378	NPC115144
Intermediate Similarity	0.8378	NPC277857
Intermediate Similarity	0.8345	NPC155838
Intermediate Similarity	0.831	NPC218530
Intermediate Similarity	0.8286	NPC35961
Intermediate Similarity	0.8286	NPC195749
Intermediate Similarity	0.8286	NPC52029
Intermediate Similarity	0.828	NPC90984
Intermediate Similarity	0.8273	NPC153990
Intermediate Similarity	0.8264	NPC14600
Intermediate Similarity	0.8264	NPC312770
Intermediate Similarity	0.8264	NPC204848
Intermediate Similarity	0.8264	NPC41473
Intermediate Similarity	0.8264	NPC160607
Intermediate Similarity	0.8207	NPC299583
Intermediate Similarity	0.82	NPC470935
Intermediate Similarity	0.82	NPC471032
Intermediate Similarity	0.8169	NPC93882
Intermediate Similarity	0.8169	NPC130595
Intermediate Similarity	0.8143	NPC251571
Intermediate Similarity	0.8143	NPC191302
Intermediate Similarity	0.8138	NPC193528
Intermediate Similarity	0.8112	NPC313737
Intermediate Similarity	0.8112	NPC285078
Intermediate Similarity	0.8112	NPC6854
Intermediate Similarity	0.8105	NPC275027
Intermediate Similarity	0.8099	NPC308885
Intermediate Similarity	0.8099	NPC255550
Intermediate Similarity	0.8095	NPC275150
Intermediate Similarity	0.8088	NPC263835
Intermediate Similarity	0.8043	NPC471315
Intermediate Similarity	0.8043	NPC471314
Intermediate Similarity	0.8042	NPC118419
Intermediate Similarity	0.8039	NPC52475
Intermediate Similarity	0.8014	NPC186898
Intermediate Similarity	0.8	NPC327623
Intermediate Similarity	0.8	NPC5462
Intermediate Similarity	0.8	NPC11147
Intermediate Similarity	0.7987	NPC18614
Intermediate Similarity	0.7986	NPC230219
Intermediate Similarity	0.7958	NPC246974
Intermediate Similarity	0.7958	NPC147247
Intermediate Similarity	0.7941	NPC474040
Intermediate Similarity	0.7931	NPC26394
Intermediate Similarity	0.7908	NPC182119
Intermediate Similarity	0.7891	NPC254610
Intermediate Similarity	0.7887	NPC157740
Intermediate Similarity	0.7887	NPC98745
Intermediate Similarity	0.7887	NPC99798
Intermediate Similarity	0.7883	NPC43275
Intermediate Similarity	0.7877	NPC187616
Intermediate Similarity	0.7877	NPC49603
Intermediate Similarity	0.7877	NPC193026
Intermediate Similarity	0.7857	NPC478189
Intermediate Similarity	0.7857	NPC317769
Intermediate Similarity	0.7857	NPC31344
Intermediate Similarity	0.7847	NPC476570
Intermediate Similarity	0.7842	NPC290451
Intermediate Similarity	0.7842	NPC127389
Intermediate Similarity	0.7838	NPC296898
Intermediate Similarity	0.7817	NPC251466
Intermediate Similarity	0.7817	NPC206882
Intermediate Similarity	0.7817	NPC156944
Intermediate Similarity	0.781	NPC474214
Intermediate Similarity	0.7801	NPC95733
Intermediate Similarity	0.7801	NPC62101
Intermediate Similarity	0.78	NPC222039
Intermediate Similarity	0.78	NPC100478
Intermediate Similarity	0.7786	NPC30462
Intermediate Similarity	0.7786	NPC71090
Intermediate Similarity	0.7785	NPC77572
Intermediate Similarity	0.7778	NPC470706
Intermediate Similarity	0.777	NPC156502
Intermediate Similarity	0.777	NPC177160
Intermediate Similarity	0.777	NPC263367
Intermediate Similarity	0.777	NPC209985
Intermediate Similarity	0.777	NPC54743
Intermediate Similarity	0.777	NPC29799
Intermediate Similarity	0.777	NPC477939
Intermediate Similarity	0.777	NPC10737
Intermediate Similarity	0.7763	NPC313414
Intermediate Similarity	0.7762	NPC291449
Intermediate Similarity	0.7762	NPC41331
Intermediate Similarity	0.7754	NPC310338
Intermediate Similarity	0.7754	NPC474320
Intermediate Similarity	0.7754	NPC281298
Intermediate Similarity	0.775	NPC179250
Intermediate Similarity	0.775	NPC50380
Intermediate Similarity	0.7746	NPC152186
Intermediate Similarity	0.7746	NPC170583
Intermediate Similarity	0.7746	NPC182147
Intermediate Similarity	0.7746	NPC246133
Intermediate Similarity	0.7746	NPC207541
Intermediate Similarity	0.7746	NPC29477
Intermediate Similarity	0.7746	NPC71105
Intermediate Similarity	0.773	NPC211218
Intermediate Similarity	0.7721	NPC47194
Intermediate Similarity	0.7718	NPC477938
Intermediate Similarity	0.7716	NPC68328
Intermediate Similarity	0.7714	NPC216929
Intermediate Similarity	0.7714	NPC172676
Intermediate Similarity	0.7714	NPC126935
Intermediate Similarity	0.7714	NPC312713
Intermediate Similarity	0.7714	NPC57268
Intermediate Similarity	0.7714	NPC65933
Intermediate Similarity	0.7708	NPC470084
Intermediate Similarity	0.7708	NPC11258
Intermediate Similarity	0.7708	NPC184733
Intermediate Similarity	0.7708	NPC129570
Intermediate Similarity	0.7708	NPC21867
Intermediate Similarity	0.7708	NPC45774
Intermediate Similarity	0.7708	NPC282703
Intermediate Similarity	0.7708	NPC128208
Intermediate Similarity	0.7704	NPC165106
Intermediate Similarity	0.7703	NPC42793
Intermediate Similarity	0.7703	NPC167944
Intermediate Similarity	0.7703	NPC93783
Intermediate Similarity	0.7703	NPC231884
Intermediate Similarity	0.7698	NPC53596
Intermediate Similarity	0.7698	NPC227217
Intermediate Similarity	0.7698	NPC289330
Intermediate Similarity	0.7698	NPC56214
Intermediate Similarity	0.7698	NPC321133
Intermediate Similarity	0.7698	NPC17388
Intermediate Similarity	0.7698	NPC471308
Intermediate Similarity	0.7698	NPC117780
Intermediate Similarity	0.7698	NPC95614
Intermediate Similarity	0.7698	NPC165133
Intermediate Similarity	0.7698	NPC160120
Intermediate Similarity	0.7698	NPC242885
Intermediate Similarity	0.7698	NPC232316
Intermediate Similarity	0.7692	NPC127402
Intermediate Similarity	0.7676	NPC293701
Intermediate Similarity	0.7676	NPC109822
Intermediate Similarity	0.7676	NPC300955
Intermediate Similarity	0.7676	NPC94276
Intermediate Similarity	0.7676	NPC48990
Intermediate Similarity	0.7676	NPC114901
Intermediate Similarity	0.7667	NPC189724
Intermediate Similarity	0.7667	NPC83289
Intermediate Similarity	0.7667	NPC212850
Intermediate Similarity	0.7664	NPC81067
Intermediate Similarity	0.7664	NPC9341
Intermediate Similarity	0.766	NPC85488
Intermediate Similarity	0.7655	NPC475875
Intermediate Similarity	0.7651	NPC77861
Intermediate Similarity	0.7647	NPC185838
Intermediate Similarity	0.7647	NPC145304
Intermediate Similarity	0.7643	NPC58661
Intermediate Similarity	0.7643	NPC207613
Intermediate Similarity	0.7639	NPC172403
Intermediate Similarity	0.7635	NPC16485
Intermediate Similarity	0.7635	NPC471942
Intermediate Similarity	0.7635	NPC478085
Intermediate Similarity	0.7626	NPC268572
Intermediate Similarity	0.7626	NPC256369
Intermediate Similarity	0.7622	NPC9067
Intermediate Similarity	0.7622	NPC148627
Intermediate Similarity	0.7622	NPC29008
Intermediate Similarity	0.7622	NPC266705
Intermediate Similarity	0.7622	NPC194519
Intermediate Similarity	0.7622	NPC228771
Intermediate Similarity	0.7619	NPC18842
Intermediate Similarity	0.7609	NPC86947
Intermediate Similarity	0.7609	NPC120075
Intermediate Similarity	0.7606	NPC249788
Intermediate Similarity	0.7606	NPC13020
Intermediate Similarity	0.7606	NPC280704
Intermediate Similarity	0.7606	NPC140359
Intermediate Similarity	0.7603	NPC241522
Intermediate Similarity	0.7603	NPC187998
Intermediate Similarity	0.7603	NPC64201
Intermediate Similarity	0.7603	NPC174495
Intermediate Similarity	0.7603	NPC257582
Intermediate Similarity	0.7603	NPC242807
Intermediate Similarity	0.7603	NPC42300
Intermediate Similarity	0.7603	NPC77040
Intermediate Similarity	0.7603	NPC92164
Intermediate Similarity	0.7603	NPC153739
Intermediate Similarity	0.7603	NPC145305
Intermediate Similarity	0.7597	NPC469557
Intermediate Similarity	0.7591	NPC475815
Intermediate Similarity	0.7591	NPC473264
Intermediate Similarity	0.759	NPC474051
Intermediate Similarity	0.7589	NPC470212
Intermediate Similarity	0.7589	NPC184651
Intermediate Similarity	0.7589	NPC160380
Intermediate Similarity	0.7589	NPC312675
Intermediate Similarity	0.7589	NPC54872
Intermediate Similarity	0.7589	NPC343720
Intermediate Similarity	0.7589	NPC113865
Intermediate Similarity	0.7589	NPC324571
Intermediate Similarity	0.7589	NPC38996
Intermediate Similarity	0.7589	NPC262156
Intermediate Similarity	0.7589	NPC473853
Intermediate Similarity	0.7586	NPC277458
Intermediate Similarity	0.7586	NPC307050

Drug Structure

NPD6331 OpenBabel08211709092D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 3.4641 -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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 4.3301 0.5000 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 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 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 20 13 1 1 0 0 0 20 25 1 0 0 0 0 21 19 1 6 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000082
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.23
ALogP	-1.1277
MLogP	3.77
XLogP	7.076
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	51.05
RO5 Violation	1