NPASS drugs

Drug Information

Drug ID:	NPD7008
Drug Name:	SR-11335
Molecular Formula:	C28H29F3O3
Canonical SMILES:	COC(C(F)(F)F)c1cc(cc2c1cc1c(c2)C(C)(C)CCC1(C)C)c1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C28H29F3O3/c1-26(2)10-11-27(3,4)23-15-20-19(14-22(23)26)12-18(13-21(20)24(34-5)28(29,30)31)16-6-8-17(9-7-16)25(32)33/h6-9,12-15,24H,10-11H2,1-5H3,(H,32,33)
Standard InCHIKey:	GGBXAGJOPKQCJV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7008

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	191
0.1-0.2	1013
0.2-0.3	1483
0.3-0.4	3787
0.4-0.5	8772
0.5-0.6	9233
0.6-0.7	5619
0.7-0.8	766
0.8-0.85	24
0.85-0.9	2
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	0.8538	NPC473220
High Similarity	0.8538	NPC470753
Intermediate Similarity	0.8462	NPC470765
Intermediate Similarity	0.8387	NPC221275
Intermediate Similarity	0.8333	NPC228318
Intermediate Similarity	0.8333	NPC45794
Intermediate Similarity	0.8321	NPC275576
Intermediate Similarity	0.8308	NPC85511
Intermediate Similarity	0.8293	NPC66208
Intermediate Similarity	0.8258	NPC169913
Intermediate Similarity	0.8244	NPC295664
Intermediate Similarity	0.8197	NPC318327
Intermediate Similarity	0.8195	NPC51448
Intermediate Similarity	0.8195	NPC115797
Intermediate Similarity	0.8154	NPC269923
Intermediate Similarity	0.8154	NPC167323
Intermediate Similarity	0.8102	NPC48929
Intermediate Similarity	0.8102	NPC126516
Intermediate Similarity	0.8102	NPC329913
Intermediate Similarity	0.8077	NPC472981
Intermediate Similarity	0.8065	NPC475002
Intermediate Similarity	0.8065	NPC95126
Intermediate Similarity	0.8016	NPC196673
Intermediate Similarity	0.8015	NPC72915
Intermediate Similarity	0.8	NPC471188
Intermediate Similarity	0.8	NPC79496
Intermediate Similarity	0.7985	NPC253681
Intermediate Similarity	0.7971	NPC203486
Intermediate Similarity	0.7969	NPC212891
Intermediate Similarity	0.7969	NPC158157
Intermediate Similarity	0.7953	NPC186933
Intermediate Similarity	0.7951	NPC105899
Intermediate Similarity	0.7937	NPC128368
Intermediate Similarity	0.7874	NPC471721
Intermediate Similarity	0.7863	NPC183339
Intermediate Similarity	0.7863	NPC133389
Intermediate Similarity	0.7863	NPC234337
Intermediate Similarity	0.7846	NPC254233
Intermediate Similarity	0.7812	NPC474095
Intermediate Similarity	0.7812	NPC306740
Intermediate Similarity	0.781	NPC82712
Intermediate Similarity	0.7803	NPC144547
Intermediate Similarity	0.7795	NPC272524
Intermediate Similarity	0.7795	NPC93287
Intermediate Similarity	0.7793	NPC472556
Intermediate Similarity	0.7787	NPC255676
Intermediate Similarity	0.7786	NPC204784
Intermediate Similarity	0.7786	NPC202015
Intermediate Similarity	0.7786	NPC477893
Intermediate Similarity	0.7786	NPC477896
Intermediate Similarity	0.7778	NPC210089
Intermediate Similarity	0.7778	NPC91703
Intermediate Similarity	0.7778	NPC265513
Intermediate Similarity	0.7778	NPC477468
Intermediate Similarity	0.7778	NPC163087
Intermediate Similarity	0.777	NPC472656
Intermediate Similarity	0.7762	NPC224491
Intermediate Similarity	0.7761	NPC228739
Intermediate Similarity	0.776	NPC469636
Intermediate Similarity	0.7746	NPC472395
Intermediate Similarity	0.7746	NPC472371
Intermediate Similarity	0.7744	NPC293831
Intermediate Similarity	0.7744	NPC369
Intermediate Similarity	0.7742	NPC94751
Intermediate Similarity	0.7742	NPC142326
Intermediate Similarity	0.7734	NPC153053
Intermediate Similarity	0.7734	NPC307651
Intermediate Similarity	0.773	NPC472374
Intermediate Similarity	0.773	NPC472372
Intermediate Similarity	0.7727	NPC232958
Intermediate Similarity	0.7727	NPC238861
Intermediate Similarity	0.7727	NPC77000
Intermediate Similarity	0.7727	NPC289432
Intermediate Similarity	0.7727	NPC473243
Intermediate Similarity	0.7727	NPC988
Intermediate Similarity	0.7724	NPC470152
Intermediate Similarity	0.7724	NPC95265
Intermediate Similarity	0.7724	NPC472569
Intermediate Similarity	0.7724	NPC475122
Intermediate Similarity	0.7724	NPC11685
Intermediate Similarity	0.7724	NPC163719
Intermediate Similarity	0.7724	NPC188865
Intermediate Similarity	0.7724	NPC125106
Intermediate Similarity	0.7724	NPC95810
Intermediate Similarity	0.7724	NPC241951
Intermediate Similarity	0.7724	NPC475759
Intermediate Similarity	0.7724	NPC57628
Intermediate Similarity	0.7724	NPC472573
Intermediate Similarity	0.7724	NPC476974
Intermediate Similarity	0.7724	NPC25768
Intermediate Similarity	0.7724	NPC472570
Intermediate Similarity	0.7724	NPC70716
Intermediate Similarity	0.7717	NPC321852
Intermediate Similarity	0.7717	NPC186128
Intermediate Similarity	0.7717	NPC158282
Intermediate Similarity	0.7717	NPC280789
Intermediate Similarity	0.7698	NPC273837
Intermediate Similarity	0.7692	NPC105141
Intermediate Similarity	0.7692	NPC242764
Intermediate Similarity	0.7687	NPC472703
Intermediate Similarity	0.7687	NPC223351
Intermediate Similarity	0.7687	NPC281717
Intermediate Similarity	0.7681	NPC131684
Intermediate Similarity	0.7681	NPC147561
Intermediate Similarity	0.768	NPC249811
Intermediate Similarity	0.7676	NPC283375
Intermediate Similarity	0.7676	NPC183122
Intermediate Similarity	0.7674	NPC228936
Intermediate Similarity	0.7671	NPC469349
Intermediate Similarity	0.7671	NPC200471
Intermediate Similarity	0.7671	NPC472575
Intermediate Similarity	0.7671	NPC174982
Intermediate Similarity	0.7671	NPC158663
Intermediate Similarity	0.7671	NPC470157
Intermediate Similarity	0.7671	NPC472572
Intermediate Similarity	0.7671	NPC473088
Intermediate Similarity	0.7671	NPC171525
Intermediate Similarity	0.7671	NPC184817
Intermediate Similarity	0.7671	NPC177940
Intermediate Similarity	0.7671	NPC472568
Intermediate Similarity	0.7671	NPC472571
Intermediate Similarity	0.7671	NPC471104
Intermediate Similarity	0.7671	NPC70403
Intermediate Similarity	0.7671	NPC470159
Intermediate Similarity	0.7671	NPC476973
Intermediate Similarity	0.7671	NPC29704
Intermediate Similarity	0.7671	NPC96903
Intermediate Similarity	0.7669	NPC50872
Intermediate Similarity	0.7664	NPC428300
Intermediate Similarity	0.7664	NPC478162
Intermediate Similarity	0.7664	NPC478165
Intermediate Similarity	0.7656	NPC470253
Intermediate Similarity	0.7647	NPC137416
Intermediate Similarity	0.7638	NPC476003
Intermediate Similarity	0.7638	NPC474157
Intermediate Similarity	0.7638	NPC474057
Intermediate Similarity	0.7638	NPC260818
Intermediate Similarity	0.7635	NPC301556
Intermediate Similarity	0.7635	NPC471101
Intermediate Similarity	0.7635	NPC92293
Intermediate Similarity	0.7635	NPC147250
Intermediate Similarity	0.7635	NPC266265
Intermediate Similarity	0.7635	NPC270590
Intermediate Similarity	0.7634	NPC469574
Intermediate Similarity	0.763	NPC471466
Intermediate Similarity	0.763	NPC318067
Intermediate Similarity	0.763	NPC472704
Intermediate Similarity	0.763	NPC307139
Intermediate Similarity	0.763	NPC328107
Intermediate Similarity	0.7626	NPC470278
Intermediate Similarity	0.7622	NPC210591
Intermediate Similarity	0.7622	NPC475652
Intermediate Similarity	0.7622	NPC214550
Intermediate Similarity	0.7619	NPC85493
Intermediate Similarity	0.7619	NPC265407
Intermediate Similarity	0.7619	NPC83628
Intermediate Similarity	0.7606	NPC472551
Intermediate Similarity	0.7606	NPC173569
Intermediate Similarity	0.7606	NPC477874
Intermediate Similarity	0.7606	NPC472545
Intermediate Similarity	0.7597	NPC67377
Intermediate Similarity	0.7591	NPC472706
Intermediate Similarity	0.7591	NPC5486
Intermediate Similarity	0.7589	NPC310662
Intermediate Similarity	0.7589	NPC470406
Intermediate Similarity	0.7574	NPC164014
Intermediate Similarity	0.7569	NPC275592
Intermediate Similarity	0.7569	NPC473060
Intermediate Similarity	0.7569	NPC473758
Intermediate Similarity	0.7569	NPC211137
Intermediate Similarity	0.7569	NPC147880
Intermediate Similarity	0.7569	NPC184747
Intermediate Similarity	0.7569	NPC4341
Intermediate Similarity	0.7569	NPC48017
Intermediate Similarity	0.7569	NPC473109
Intermediate Similarity	0.7569	NPC473112
Intermediate Similarity	0.7569	NPC473081
Intermediate Similarity	0.7569	NPC43241
Intermediate Similarity	0.7569	NPC475651
Intermediate Similarity	0.7569	NPC473085
Intermediate Similarity	0.7569	NPC171207
Intermediate Similarity	0.7569	NPC90614
Intermediate Similarity	0.7569	NPC100913
Intermediate Similarity	0.7569	NPC200592
Intermediate Similarity	0.7569	NPC473613
Intermediate Similarity	0.7569	NPC476094
Intermediate Similarity	0.7569	NPC97667
Intermediate Similarity	0.7566	NPC474534
Intermediate Similarity	0.7566	NPC474533
Intermediate Similarity	0.7561	NPC304873
Intermediate Similarity	0.7561	NPC25458
Intermediate Similarity	0.7554	NPC471832
Intermediate Similarity	0.7552	NPC249817
Intermediate Similarity	0.7552	NPC39549
Intermediate Similarity	0.7552	NPC475373
Intermediate Similarity	0.755	NPC205766
Intermediate Similarity	0.7541	NPC217621
Intermediate Similarity	0.7538	NPC474685
Intermediate Similarity	0.7538	NPC215419
Intermediate Similarity	0.7536	NPC472707

Drug Structure

NPD7008 OpenBabel08211711352D 35 38 0 0 1 0 0 0 0 0999 V2000 -0.7071 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -5.1962 3.0000 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 -6.0622 3.5000 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 -3.4641 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 -5.1962 2.0000 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 -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 -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 -3.4641 -1.0000 0.0000 C 0 0 3 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 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 34 1 0 0 0 0 25 32 1 0 0 0 0 25 33 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012310
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.21
ALogP	2.7093
MLogP	3.88
XLogP	11.772
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	46.53
RO5 Violation	1