NPASS drugs

Drug Information

Drug ID:	NPD5344
Drug Name:	FR-111142
Molecular Formula:	C22H34O7
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C(C(O)C)O
Standard InCHI:	InChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14?,15?,16-,17-,19-,20-,21+,22+/m1/s1
Standard InCHIKey:	PBVLBMJXKARLBU-VWNABXHMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5344

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	152
0.1-0.2	843
0.2-0.3	2724
0.3-0.4	4146
0.4-0.5	10545
0.5-0.6	7237
0.6-0.7	4197
0.7-0.8	1016
0.8-0.85	24
0.85-0.9	6
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	0.8958	NPC472995
High Similarity	0.8854	NPC469583
High Similarity	0.8763	NPC472996
High Similarity	0.8763	NPC472997
High Similarity	0.8673	NPC472998
High Similarity	0.8515	NPC470972
Intermediate Similarity	0.8462	NPC181994
Intermediate Similarity	0.8438	NPC3952
Intermediate Similarity	0.8317	NPC38855
Intermediate Similarity	0.8316	NPC475087
Intermediate Similarity	0.83	NPC205143
Intermediate Similarity	0.83	NPC120446
Intermediate Similarity	0.8269	NPC470980
Intermediate Similarity	0.8235	NPC472554
Intermediate Similarity	0.8208	NPC475586
Intermediate Similarity	0.8155	NPC11956
Intermediate Similarity	0.8155	NPC472552
Intermediate Similarity	0.8155	NPC475038
Intermediate Similarity	0.8155	NPC109195
Intermediate Similarity	0.8137	NPC272223
Intermediate Similarity	0.8137	NPC79303
Intermediate Similarity	0.8077	NPC23584
Intermediate Similarity	0.8021	NPC311163
Intermediate Similarity	0.802	NPC57664
Intermediate Similarity	0.8019	NPC471205
Intermediate Similarity	0.8	NPC78673
Intermediate Similarity	0.8	NPC469491
Intermediate Similarity	0.8	NPC160517
Intermediate Similarity	0.8	NPC186155
Intermediate Similarity	0.8	NPC194941
Intermediate Similarity	0.7965	NPC475885
Intermediate Similarity	0.7961	NPC16601
Intermediate Similarity	0.7961	NPC271295
Intermediate Similarity	0.7959	NPC133450
Intermediate Similarity	0.7946	NPC146280
Intermediate Similarity	0.7946	NPC124676
Intermediate Similarity	0.7944	NPC38948
Intermediate Similarity	0.7941	NPC473244
Intermediate Similarity	0.7928	NPC234858
Intermediate Similarity	0.7928	NPC471127
Intermediate Similarity	0.7928	NPC154363
Intermediate Similarity	0.7921	NPC276110
Intermediate Similarity	0.7921	NPC476720
Intermediate Similarity	0.7917	NPC471494
Intermediate Similarity	0.7905	NPC471938
Intermediate Similarity	0.7905	NPC474822
Intermediate Similarity	0.79	NPC53555
Intermediate Similarity	0.7895	NPC471987
Intermediate Similarity	0.7895	NPC231601
Intermediate Similarity	0.789	NPC470076
Intermediate Similarity	0.7885	NPC11974
Intermediate Similarity	0.7879	NPC191323
Intermediate Similarity	0.7879	NPC177668
Intermediate Similarity	0.7876	NPC156745
Intermediate Similarity	0.7876	NPC236918
Intermediate Similarity	0.787	NPC206618
Intermediate Similarity	0.787	NPC299590
Intermediate Similarity	0.7864	NPC475068
Intermediate Similarity	0.7857	NPC296822
Intermediate Similarity	0.7857	NPC10721
Intermediate Similarity	0.785	NPC67321
Intermediate Similarity	0.785	NPC187435
Intermediate Similarity	0.785	NPC122816
Intermediate Similarity	0.7845	NPC473919
Intermediate Similarity	0.7845	NPC473709
Intermediate Similarity	0.7843	NPC284194
Intermediate Similarity	0.7843	NPC211810
Intermediate Similarity	0.7843	NPC471765
Intermediate Similarity	0.7843	NPC221801
Intermediate Similarity	0.7838	NPC472400
Intermediate Similarity	0.7838	NPC216665
Intermediate Similarity	0.7835	NPC61527
Intermediate Similarity	0.783	NPC471937
Intermediate Similarity	0.7822	NPC105490
Intermediate Similarity	0.7822	NPC161998
Intermediate Similarity	0.7818	NPC42658
Intermediate Similarity	0.7818	NPC321272
Intermediate Similarity	0.7818	NPC328074
Intermediate Similarity	0.7818	NPC317460
Intermediate Similarity	0.7818	NPC470025
Intermediate Similarity	0.781	NPC165578
Intermediate Similarity	0.781	NPC471914
Intermediate Similarity	0.781	NPC214277
Intermediate Similarity	0.7807	NPC472759
Intermediate Similarity	0.7807	NPC329080
Intermediate Similarity	0.78	NPC91251
Intermediate Similarity	0.7798	NPC177047
Intermediate Similarity	0.7798	NPC472215
Intermediate Similarity	0.7798	NPC472214
Intermediate Similarity	0.7788	NPC475053
Intermediate Similarity	0.7788	NPC188968
Intermediate Similarity	0.7778	NPC128066
Intermediate Similarity	0.7778	NPC475263
Intermediate Similarity	0.7778	NPC161560
Intermediate Similarity	0.7778	NPC246028
Intermediate Similarity	0.7778	NPC82876
Intermediate Similarity	0.7778	NPC50124
Intermediate Similarity	0.7768	NPC474333
Intermediate Similarity	0.7768	NPC470075
Intermediate Similarity	0.7767	NPC254121
Intermediate Similarity	0.7767	NPC287668
Intermediate Similarity	0.7767	NPC199099
Intermediate Similarity	0.7759	NPC473802
Intermediate Similarity	0.7757	NPC51719
Intermediate Similarity	0.7757	NPC471206
Intermediate Similarity	0.7757	NPC88349
Intermediate Similarity	0.7748	NPC472757
Intermediate Similarity	0.7748	NPC470027
Intermediate Similarity	0.7732	NPC471267
Intermediate Similarity	0.7732	NPC298595
Intermediate Similarity	0.7727	NPC17791
Intermediate Similarity	0.7727	NPC317107
Intermediate Similarity	0.7723	NPC7349
Intermediate Similarity	0.7723	NPC110022
Intermediate Similarity	0.7723	NPC119379
Intermediate Similarity	0.7719	NPC472667
Intermediate Similarity	0.7714	NPC475617
Intermediate Similarity	0.7712	NPC471940
Intermediate Similarity	0.77	NPC209816
Intermediate Similarity	0.77	NPC473448
Intermediate Similarity	0.7699	NPC58662
Intermediate Similarity	0.7699	NPC469684
Intermediate Similarity	0.7692	NPC312325
Intermediate Similarity	0.7685	NPC473586
Intermediate Similarity	0.7684	NPC474894
Intermediate Similarity	0.7679	NPC73314
Intermediate Similarity	0.7679	NPC43213
Intermediate Similarity	0.7672	NPC162009
Intermediate Similarity	0.7672	NPC257017
Intermediate Similarity	0.767	NPC202833
Intermediate Similarity	0.767	NPC475380
Intermediate Similarity	0.767	NPC209297
Intermediate Similarity	0.767	NPC165632
Intermediate Similarity	0.767	NPC473153
Intermediate Similarity	0.767	NPC210717
Intermediate Similarity	0.767	NPC103165
Intermediate Similarity	0.767	NPC129569
Intermediate Similarity	0.7664	NPC473543
Intermediate Similarity	0.766	NPC139712
Intermediate Similarity	0.7658	NPC317687
Intermediate Similarity	0.7653	NPC255143
Intermediate Similarity	0.7652	NPC112936
Intermediate Similarity	0.7652	NPC157252
Intermediate Similarity	0.7652	NPC471126
Intermediate Similarity	0.7652	NPC145182
Intermediate Similarity	0.7652	NPC475003
Intermediate Similarity	0.7652	NPC471128
Intermediate Similarity	0.7647	NPC140277
Intermediate Similarity	0.7647	NPC472416
Intermediate Similarity	0.7647	NPC256368
Intermediate Similarity	0.7647	NPC472360
Intermediate Similarity	0.7636	NPC316708
Intermediate Similarity	0.7634	NPC84360
Intermediate Similarity	0.7627	NPC293112
Intermediate Similarity	0.7627	NPC471939
Intermediate Similarity	0.7624	NPC122057
Intermediate Similarity	0.7624	NPC158061
Intermediate Similarity	0.7624	NPC249034
Intermediate Similarity	0.7619	NPC475877
Intermediate Similarity	0.7619	NPC324841
Intermediate Similarity	0.7615	NPC306265
Intermediate Similarity	0.7615	NPC472439
Intermediate Similarity	0.7615	NPC94377
Intermediate Similarity	0.7615	NPC469916
Intermediate Similarity	0.7611	NPC471816
Intermediate Similarity	0.7604	NPC259858
Intermediate Similarity	0.76	NPC20946
Intermediate Similarity	0.76	NPC115607
Intermediate Similarity	0.76	NPC314727
Intermediate Similarity	0.7596	NPC475446
Intermediate Similarity	0.7596	NPC311241
Intermediate Similarity	0.7593	NPC239961
Intermediate Similarity	0.7593	NPC111952
Intermediate Similarity	0.7589	NPC477126
Intermediate Similarity	0.7586	NPC52839
Intermediate Similarity	0.7586	NPC67569
Intermediate Similarity	0.7579	NPC474739
Intermediate Similarity	0.7576	NPC44538
Intermediate Similarity	0.7573	NPC86893
Intermediate Similarity	0.7573	NPC14961
Intermediate Similarity	0.7573	NPC270013
Intermediate Similarity	0.7573	NPC111273
Intermediate Similarity	0.7573	NPC471915
Intermediate Similarity	0.7573	NPC292178
Intermediate Similarity	0.7573	NPC220221
Intermediate Similarity	0.757	NPC473523
Intermediate Similarity	0.757	NPC474575
Intermediate Similarity	0.757	NPC281378
Intermediate Similarity	0.757	NPC474124
Intermediate Similarity	0.757	NPC165608
Intermediate Similarity	0.7568	NPC469655
Intermediate Similarity	0.7568	NPC470026
Intermediate Similarity	0.7568	NPC469656
Intermediate Similarity	0.7568	NPC474846
Intermediate Similarity	0.7565	NPC278681
Intermediate Similarity	0.7565	NPC35171
Intermediate Similarity	0.7565	NPC213761
Intermediate Similarity	0.7553	NPC248775
Intermediate Similarity	0.7553	NPC477089
Intermediate Similarity	0.7551	NPC196911

Drug Structure

NPD5344 OpenBabel08211706322D 31 33 0 0 1 0 0 0 0 0999 V2000 0.6907 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 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 -0.2753 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 1.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7588 0.9001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 6 0 0 0 17 21 1 1 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 4 1 1 0 0 0 21 29 1 0 0 0 0 22 11 1 6 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005251
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.23
ALogP	0.1433
MLogP	3.11
XLogP	1.577
HDA	7
HBD	2
Rotatable Bonds	16
TPSA	101.05
RO5 Violation	0