NPASS drugs

Drug Information

Drug ID:	NPD7961
Drug Name:	Co-2-1068
Molecular Formula:	C35H44O7
Canonical SMILES:	O=C(OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@](C2)(O)C#Cc1ccc(cc1)C(=O)C)CCC(=O)[O-]
Standard InCHI:	InChI=1S/C35H44O7/c1-22(36)24-6-4-23(5-7-24)14-17-35(41)19-18-33(2)25(20-35)8-9-26-27-10-11-29(34(27,3)16-15-28(26)33)30(37)21-42-32(40)13-12-31(38)39/h4-7,25-29,41H,8-13,15-16,18-21H2,1-3H3,(H,38,39)/p-1/t25-,26+,27+,28+,29-,33+,34+,35-/m1/s1
Standard InCHIKey:	VGGOCXQMNSPMBC-AHUVBYTPSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7961

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	190
0.1-0.2	873
0.2-0.3	1562
0.3-0.4	3722
0.4-0.5	8124
0.5-0.6	13092
0.6-0.7	2781
0.7-0.8	535
0.8-0.85	10
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	0.8504	NPC202015
Intermediate Similarity	0.8321	NPC328107
Intermediate Similarity	0.8248	NPC203486
Intermediate Similarity	0.8248	NPC329913
Intermediate Similarity	0.8116	NPC126516
Intermediate Similarity	0.8074	NPC115797
Intermediate Similarity	0.8074	NPC51448
Intermediate Similarity	0.806	NPC470765
Intermediate Similarity	0.8045	NPC318067
Intermediate Similarity	0.8	NPC470753
Intermediate Similarity	0.8	NPC473220
Intermediate Similarity	0.7986	NPC48929
Intermediate Similarity	0.7956	NPC475138
Intermediate Similarity	0.791	NPC472681
Intermediate Similarity	0.7879	NPC472680
Intermediate Similarity	0.7879	NPC472679
Intermediate Similarity	0.7868	NPC48992
Intermediate Similarity	0.7863	NPC472698
Intermediate Similarity	0.7863	NPC472697
Intermediate Similarity	0.781	NPC472678
Intermediate Similarity	0.7786	NPC472656
Intermediate Similarity	0.777	NPC473215
Intermediate Similarity	0.777	NPC470278
Intermediate Similarity	0.7769	NPC9274
Intermediate Similarity	0.7755	NPC475552
Intermediate Similarity	0.7737	NPC169913
Intermediate Similarity	0.7737	NPC470648
Intermediate Similarity	0.7718	NPC473214
Intermediate Similarity	0.7718	NPC125033
Intermediate Similarity	0.7718	NPC470245
Intermediate Similarity	0.7718	NPC112216
Intermediate Similarity	0.7698	NPC21929
Intermediate Similarity	0.7681	NPC478165
Intermediate Similarity	0.7681	NPC478162
Intermediate Similarity	0.7674	NPC93287
Intermediate Similarity	0.7674	NPC470253
Intermediate Similarity	0.7669	NPC476645
Intermediate Similarity	0.7664	NPC275576
Intermediate Similarity	0.7656	NPC265513
Intermediate Similarity	0.7652	NPC222968
Intermediate Similarity	0.7652	NPC80605
Intermediate Similarity	0.7652	NPC323440
Intermediate Similarity	0.7651	NPC476975
Intermediate Similarity	0.7651	NPC473403
Intermediate Similarity	0.7635	NPC473602
Intermediate Similarity	0.7632	NPC282239
Intermediate Similarity	0.7619	NPC470231
Intermediate Similarity	0.7612	NPC473243
Intermediate Similarity	0.7609	NPC171007
Intermediate Similarity	0.7609	NPC190849
Intermediate Similarity	0.7603	NPC183540
Intermediate Similarity	0.76	NPC198455
Intermediate Similarity	0.76	NPC165260
Intermediate Similarity	0.76	NPC161239
Intermediate Similarity	0.76	NPC7095
Intermediate Similarity	0.7597	NPC280789
Intermediate Similarity	0.7586	NPC473440
Intermediate Similarity	0.7582	NPC217091
Intermediate Similarity	0.7582	NPC106895
Intermediate Similarity	0.7571	NPC471832
Intermediate Similarity	0.7569	NPC475373
Intermediate Similarity	0.7568	NPC471162
Intermediate Similarity	0.7566	NPC77719
Intermediate Similarity	0.7557	NPC217111
Intermediate Similarity	0.7556	NPC476234
Intermediate Similarity	0.7552	NPC23894
Intermediate Similarity	0.7552	NPC474659
Intermediate Similarity	0.755	NPC51602
Intermediate Similarity	0.7537	NPC204784
Intermediate Similarity	0.7536	NPC328997
Intermediate Similarity	0.7536	NPC294050
Intermediate Similarity	0.7533	NPC81698
Intermediate Similarity	0.7533	NPC60509
Intermediate Similarity	0.7533	NPC250046
Intermediate Similarity	0.7532	NPC472393
Intermediate Similarity	0.7519	NPC61651
Intermediate Similarity	0.7518	NPC472692
Intermediate Similarity	0.7518	NPC472682
Intermediate Similarity	0.7518	NPC471334
Intermediate Similarity	0.7518	NPC72915
Intermediate Similarity	0.7518	NPC85511
Intermediate Similarity	0.7516	NPC112523
Intermediate Similarity	0.7516	NPC114410
Intermediate Similarity	0.75	NPC472570
Intermediate Similarity	0.75	NPC225103
Intermediate Similarity	0.75	NPC188865
Intermediate Similarity	0.75	NPC471912
Intermediate Similarity	0.75	NPC25768
Intermediate Similarity	0.75	NPC95810
Intermediate Similarity	0.75	NPC70716
Intermediate Similarity	0.75	NPC472569
Intermediate Similarity	0.75	NPC11685
Intermediate Similarity	0.75	NPC472573
Intermediate Similarity	0.75	NPC163719
Intermediate Similarity	0.75	NPC125106
Intermediate Similarity	0.75	NPC80895
Intermediate Similarity	0.75	NPC475122
Intermediate Similarity	0.75	NPC57628
Intermediate Similarity	0.75	NPC476974
Intermediate Similarity	0.75	NPC95265
Intermediate Similarity	0.7484	NPC471102
Intermediate Similarity	0.7483	NPC254558
Intermediate Similarity	0.7483	NPC471911
Intermediate Similarity	0.7483	NPC475135
Intermediate Similarity	0.7483	NPC472546
Intermediate Similarity	0.7483	NPC4242
Intermediate Similarity	0.7483	NPC477368
Intermediate Similarity	0.7482	NPC146239
Intermediate Similarity	0.7481	NPC471721
Intermediate Similarity	0.748	NPC100767
Intermediate Similarity	0.7466	NPC248287
Intermediate Similarity	0.7466	NPC234548
Intermediate Similarity	0.7465	NPC209851
Intermediate Similarity	0.7464	NPC295664
Intermediate Similarity	0.7463	NPC318173
Intermediate Similarity	0.7462	NPC218855
Intermediate Similarity	0.746	NPC329282
Intermediate Similarity	0.7452	NPC55744
Intermediate Similarity	0.7451	NPC472657
Intermediate Similarity	0.7451	NPC265395
Intermediate Similarity	0.7451	NPC472022
Intermediate Similarity	0.7451	NPC473414
Intermediate Similarity	0.7451	NPC472030
Intermediate Similarity	0.7451	NPC249471
Intermediate Similarity	0.7451	NPC1173
Intermediate Similarity	0.7451	NPC158333
Intermediate Similarity	0.7451	NPC256142
Intermediate Similarity	0.7451	NPC237549
Intermediate Similarity	0.7451	NPC472658
Intermediate Similarity	0.7451	NPC257213
Intermediate Similarity	0.7451	NPC304876
Intermediate Similarity	0.7451	NPC472005
Intermediate Similarity	0.7451	NPC242262
Intermediate Similarity	0.745	NPC472556
Intermediate Similarity	0.745	NPC177940
Intermediate Similarity	0.745	NPC200471
Intermediate Similarity	0.745	NPC470157
Intermediate Similarity	0.745	NPC96903
Intermediate Similarity	0.745	NPC277053
Intermediate Similarity	0.745	NPC473088
Intermediate Similarity	0.745	NPC301946
Intermediate Similarity	0.745	NPC472575
Intermediate Similarity	0.745	NPC472568
Intermediate Similarity	0.745	NPC158663
Intermediate Similarity	0.745	NPC171525
Intermediate Similarity	0.745	NPC472571
Intermediate Similarity	0.745	NPC470159
Intermediate Similarity	0.745	NPC70403
Intermediate Similarity	0.745	NPC184817
Intermediate Similarity	0.745	NPC469349
Intermediate Similarity	0.745	NPC476973
Intermediate Similarity	0.745	NPC471104
Intermediate Similarity	0.745	NPC472572
Intermediate Similarity	0.745	NPC174982
Intermediate Similarity	0.745	NPC127857
Intermediate Similarity	0.745	NPC29704
Intermediate Similarity	0.7447	NPC272946
Intermediate Similarity	0.7447	NPC473443
Intermediate Similarity	0.7447	NPC472388
Intermediate Similarity	0.7447	NPC147561
Intermediate Similarity	0.7444	NPC105141
Intermediate Similarity	0.7444	NPC242764
Intermediate Similarity	0.7434	NPC306799
Intermediate Similarity	0.7434	NPC101043
Intermediate Similarity	0.7434	NPC471103
Intermediate Similarity	0.7434	NPC470153
Intermediate Similarity	0.7432	NPC477468
Intermediate Similarity	0.7432	NPC163087
Intermediate Similarity	0.7431	NPC232888
Intermediate Similarity	0.7431	NPC477367
Intermediate Similarity	0.7429	NPC477370
Intermediate Similarity	0.7429	NPC316553
Intermediate Similarity	0.7424	NPC215419
Intermediate Similarity	0.7415	NPC224491
Intermediate Similarity	0.7415	NPC16912
Intermediate Similarity	0.7413	NPC477364
Intermediate Similarity	0.741	NPC477363
Intermediate Similarity	0.741	NPC477366
Intermediate Similarity	0.741	NPC476599
Intermediate Similarity	0.7405	NPC143768
Intermediate Similarity	0.7403	NPC473670
Intermediate Similarity	0.7403	NPC228204
Intermediate Similarity	0.7403	NPC473611
Intermediate Similarity	0.7403	NPC26033
Intermediate Similarity	0.7403	NPC21410
Intermediate Similarity	0.7397	NPC475652
Intermediate Similarity	0.7397	NPC214550
Intermediate Similarity	0.7397	NPC210591
Intermediate Similarity	0.7397	NPC472395
Intermediate Similarity	0.7397	NPC472371
Intermediate Similarity	0.7394	NPC472361
Intermediate Similarity	0.7394	NPC476977
Intermediate Similarity	0.7391	NPC140118
Intermediate Similarity	0.7391	NPC8990
Intermediate Similarity	0.7391	NPC12881
Intermediate Similarity	0.7391	NPC325740
Intermediate Similarity	0.7391	NPC477362
Intermediate Similarity	0.7388	NPC94425
Intermediate Similarity	0.7383	NPC241951
Intermediate Similarity	0.7383	NPC475759

Drug Structure

NPD7961 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 10.2186 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 -1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 2.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -2.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 -2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3669 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 -1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5157 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -2.4578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8523 -1.4746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7041 -0.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8520 0.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8525 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 3.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 3.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -1.4742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2590 -2.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3665 0.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 3.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 4.3090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4242 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -3.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 2.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -3.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 2 0 0 0 0 5 7 2 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 3 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 36 2 0 0 0 0 25 33 1 1 0 0 0 26 9 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 34 1 6 0 0 0 28 33 1 6 0 0 0 29 30 1 0 0 0 0 29 34 1 6 0 0 0 30 37 2 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 40 2 0 0 0 0 32 42 1 0 0 0 0 33 2 1 6 0 0 0 34 3 1 6 0 0 0 35 17 1 6 0 0 0 35 41 1 0 0 0 0 41 43 1 0 0 0 0 M CHG 1 39 -1 M END $$$$

External Identifiers

TTD	DIB010129
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	575.30
ALogP	-0.3737
MLogP	4.54
XLogP	7.347
HDA	7
HBD	1
Rotatable Bonds	13
TPSA	120.8
RO5 Violation	1