NPASS drugs

Drug Information

Drug ID:	NPD7609
Drug Name:	Menatetrenone
Molecular Formula:	C31H40O2
Canonical SMILES:	C/C(=CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
Standard InCHIKey:	DKHGMERMDICWDU-GHDNBGIDSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7609

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	160
0.1-0.2	1198
0.2-0.3	2198
0.3-0.4	8130
0.4-0.5	11867
0.5-0.6	6075
0.6-0.7	998
0.7-0.8	182
0.8-0.85	46
0.85-0.9	18
0.9-0.95	11
0.95-1	7

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	1.0	NPC284475
High Similarity	0.9884	NPC188844
High Similarity	0.9884	NPC1682
High Similarity	0.9655	NPC155232
High Similarity	0.9647	NPC157778
High Similarity	0.9545	NPC238219
High Similarity	0.9529	NPC43945
High Similarity	0.9432	NPC153885
High Similarity	0.9432	NPC59677
High Similarity	0.9425	NPC173413
High Similarity	0.9318	NPC133461
High Similarity	0.9222	NPC260233
High Similarity	0.913	NPC49994
High Similarity	0.913	NPC134882
High Similarity	0.913	NPC75724
High Similarity	0.9059	NPC215008
High Similarity	0.9022	NPC239185
High Similarity	0.9022	NPC265220
High Similarity	0.8989	NPC19256
High Similarity	0.8966	NPC307
High Similarity	0.8966	NPC160339
High Similarity	0.8936	NPC109514
High Similarity	0.8936	NPC476993
High Similarity	0.8901	NPC289883
High Similarity	0.8864	NPC69057
High Similarity	0.8791	NPC323420
High Similarity	0.8778	NPC277277
High Similarity	0.8764	NPC267262
High Similarity	0.871	NPC219573
High Similarity	0.871	NPC185208
High Similarity	0.8667	NPC418308
High Similarity	0.866	NPC329282
High Similarity	0.8605	NPC145053
High Similarity	0.8602	NPC472880
High Similarity	0.8588	NPC300205
High Similarity	0.8557	NPC247976
Intermediate Similarity	0.8488	NPC190567
Intermediate Similarity	0.8488	NPC164086
Intermediate Similarity	0.8471	NPC36342
Intermediate Similarity	0.8471	NPC285470
Intermediate Similarity	0.8471	NPC2785
Intermediate Similarity	0.8409	NPC273758
Intermediate Similarity	0.8391	NPC12936
Intermediate Similarity	0.8391	NPC273033
Intermediate Similarity	0.8367	NPC472691
Intermediate Similarity	0.8367	NPC474866
Intermediate Similarity	0.8367	NPC471829
Intermediate Similarity	0.8367	NPC274443
Intermediate Similarity	0.8367	NPC475939
Intermediate Similarity	0.8353	NPC245966
Intermediate Similarity	0.8352	NPC153308
Intermediate Similarity	0.8317	NPC470252
Intermediate Similarity	0.83	NPC100767
Intermediate Similarity	0.8276	NPC285716
Intermediate Similarity	0.8276	NPC17408
Intermediate Similarity	0.8276	NPC71664
Intermediate Similarity	0.8265	NPC244427
Intermediate Similarity	0.8265	NPC222390
Intermediate Similarity	0.8261	NPC113307
Intermediate Similarity	0.8202	NPC39600
Intermediate Similarity	0.82	NPC172483
Intermediate Similarity	0.82	NPC474910
Intermediate Similarity	0.8163	NPC472879
Intermediate Similarity	0.8161	NPC151405
Intermediate Similarity	0.8161	NPC139901
Intermediate Similarity	0.8132	NPC164526
Intermediate Similarity	0.8119	NPC472699
Intermediate Similarity	0.8119	NPC472700
Intermediate Similarity	0.8085	NPC103346
Intermediate Similarity	0.8077	NPC292834
Intermediate Similarity	0.8065	NPC298115
Intermediate Similarity	0.8065	NPC325709
Intermediate Similarity	0.8046	NPC103488
Intermediate Similarity	0.8041	NPC240042
Intermediate Similarity	0.8039	NPC472696
Intermediate Similarity	0.8039	NPC472701
Intermediate Similarity	0.8039	NPC472695
Intermediate Similarity	0.8039	NPC472683
Intermediate Similarity	0.8022	NPC252067
Intermediate Similarity	0.8019	NPC217111
Intermediate Similarity	0.8	NPC197581
Intermediate Similarity	0.8	NPC470253
Intermediate Similarity	0.798	NPC112552
Intermediate Similarity	0.7979	NPC110420
Intermediate Similarity	0.7979	NPC303967
Intermediate Similarity	0.7979	NPC67585
Intermediate Similarity	0.7978	NPC73978
Intermediate Similarity	0.7961	NPC192577
Intermediate Similarity	0.7955	NPC272260
Intermediate Similarity	0.7931	NPC9796
Intermediate Similarity	0.7925	NPC326664
Intermediate Similarity	0.7905	NPC218855
Intermediate Similarity	0.7882	NPC285679
Intermediate Similarity	0.7865	NPC95868
Intermediate Similarity	0.7857	NPC156021
Intermediate Similarity	0.783	NPC143768
Intermediate Similarity	0.783	NPC471481
Intermediate Similarity	0.781	NPC474057
Intermediate Similarity	0.781	NPC137315
Intermediate Similarity	0.781	NPC265513
Intermediate Similarity	0.7789	NPC58872
Intermediate Similarity	0.7778	NPC100039
Intermediate Similarity	0.7765	NPC74458
Intermediate Similarity	0.7757	NPC130591
Intermediate Similarity	0.7757	NPC234637
Intermediate Similarity	0.7736	NPC280789
Intermediate Similarity	0.7727	NPC179726
Intermediate Similarity	0.7706	NPC469843
Intermediate Similarity	0.7692	NPC203732
Intermediate Similarity	0.767	NPC134120
Intermediate Similarity	0.7667	NPC477703
Intermediate Similarity	0.7664	NPC93287
Intermediate Similarity	0.7647	NPC329556
Intermediate Similarity	0.7642	NPC291799
Intermediate Similarity	0.764	NPC137847
Intermediate Similarity	0.764	NPC76455
Intermediate Similarity	0.7634	NPC123476
Intermediate Similarity	0.7629	NPC475057
Intermediate Similarity	0.7615	NPC260886
Intermediate Similarity	0.7609	NPC324624
Intermediate Similarity	0.76	NPC145052
Intermediate Similarity	0.7593	NPC241851
Intermediate Similarity	0.7593	NPC67377
Intermediate Similarity	0.7593	NPC471721
Intermediate Similarity	0.7579	NPC477693
Intermediate Similarity	0.7579	NPC477704
Intermediate Similarity	0.757	NPC186128
Intermediate Similarity	0.7568	NPC318173
Intermediate Similarity	0.7529	NPC98880
Intermediate Similarity	0.7528	NPC329318
Intermediate Similarity	0.7526	NPC475059
Intermediate Similarity	0.7526	NPC475023
Intermediate Similarity	0.7526	NPC125226
Intermediate Similarity	0.7524	NPC470391
Intermediate Similarity	0.7523	NPC228936
Intermediate Similarity	0.7523	NPC470764
Intermediate Similarity	0.7523	NPC215419
Intermediate Similarity	0.7523	NPC474095
Intermediate Similarity	0.75	NPC204784
Intermediate Similarity	0.75	NPC202015
Intermediate Similarity	0.7477	NPC268930
Intermediate Similarity	0.7477	NPC80605
Intermediate Similarity	0.7477	NPC222968
Intermediate Similarity	0.7477	NPC323440
Intermediate Similarity	0.7477	NPC61651
Intermediate Similarity	0.7473	NPC157055
Intermediate Similarity	0.7442	NPC95289
Intermediate Similarity	0.7429	NPC83409
Intermediate Similarity	0.7429	NPC185763
Intermediate Similarity	0.7429	NPC37914
Intermediate Similarity	0.7423	NPC26224
Intermediate Similarity	0.7419	NPC149263
Intermediate Similarity	0.7416	NPC78500
Intermediate Similarity	0.7412	NPC311343
Intermediate Similarity	0.7407	NPC212415
Intermediate Similarity	0.74	NPC12695
Intermediate Similarity	0.7396	NPC473345
Intermediate Similarity	0.7364	NPC93181
Intermediate Similarity	0.7358	NPC112903
Intermediate Similarity	0.7353	NPC54647
Intermediate Similarity	0.7347	NPC476484
Intermediate Similarity	0.734	NPC267704
Intermediate Similarity	0.7339	NPC13784
Intermediate Similarity	0.7333	NPC167336
Intermediate Similarity	0.7333	NPC298023
Intermediate Similarity	0.7328	NPC318067
Intermediate Similarity	0.7328	NPC328107
Intermediate Similarity	0.7327	NPC103048
Intermediate Similarity	0.7327	NPC251579
Intermediate Similarity	0.7327	NPC133135
Intermediate Similarity	0.7327	NPC226041
Intermediate Similarity	0.732	NPC231591
Intermediate Similarity	0.7315	NPC210089
Intermediate Similarity	0.7312	NPC230068
Intermediate Similarity	0.7297	NPC62138
Intermediate Similarity	0.7292	NPC194326
Intermediate Similarity	0.7282	NPC225079
Intermediate Similarity	0.7282	NPC264728
Intermediate Similarity	0.7281	NPC232958
Intermediate Similarity	0.7281	NPC476225
Intermediate Similarity	0.7273	NPC196075
Intermediate Similarity	0.7273	NPC77273
Intermediate Similarity	0.7273	NPC477411
Intermediate Similarity	0.7273	NPC196673
Intermediate Similarity	0.7264	NPC85560
Intermediate Similarity	0.7264	NPC244933
Intermediate Similarity	0.7257	NPC472697
Intermediate Similarity	0.7257	NPC472698
Intermediate Similarity	0.7255	NPC329387
Intermediate Similarity	0.7255	NPC317280
Intermediate Similarity	0.7255	NPC229242
Intermediate Similarity	0.7255	NPC120393
Intermediate Similarity	0.7248	NPC82899
Intermediate Similarity	0.7248	NPC66208
Intermediate Similarity	0.7248	NPC270699
Intermediate Similarity	0.7222	NPC93084
Intermediate Similarity	0.7222	NPC251854
Intermediate Similarity	0.7217	NPC472981
Intermediate Similarity	0.7212	NPC25458
Intermediate Similarity	0.7212	NPC320891

Drug Structure

NPD7609 OpenBabel08211712022D 33 34 0 0 0 0 0 0 0 0999 V2000 -9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 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 -3.4641 -1.0000 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 2.5981 1.5000 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 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 1.7321 2.0000 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 -2.5981 0.5000 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 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 1.5000 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 0.8660 1.5000 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 0.0000 2.0000 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 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 27 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	444.30
ALogP	5.765
MLogP	4.65
XLogP	9.23
HDA	2
HBD	0
Rotatable Bonds	17
TPSA	34.14
RO5 Violation	2