NPASS drugs

Drug Information

Drug ID:	NPD7610
Drug Name:	Co-152791
Molecular Formula:	C31H40O3
Canonical SMILES:	CC(=O)c1ccc(cc1)C#C[C@@]1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C31H40O3/c1-20(32)23-7-5-22(6-8-23)13-16-31(34)18-17-29(3)24(19-31)9-10-25-27-12-11-26(21(2)33)30(27,4)15-14-28(25)29/h5-8,24-28,34H,9-12,14-15,17-19H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+,31+/m0/s1
Standard InCHIKey:	ZPPSBQVNGSDAFI-KWJNIICQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7610

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	177
0.1-0.2	1076
0.2-0.3	1469
0.3-0.4	4446
0.4-0.5	10059
0.5-0.6	11249
0.6-0.7	2109
0.7-0.8	289
0.8-0.85	14
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	0.8559	NPC472697
High Similarity	0.8559	NPC472698
Intermediate Similarity	0.8468	NPC472678
Intermediate Similarity	0.8387	NPC470648
Intermediate Similarity	0.8348	NPC265513
Intermediate Similarity	0.8214	NPC247976
Intermediate Similarity	0.8205	NPC93287
Intermediate Similarity	0.8205	NPC470253
Intermediate Similarity	0.812	NPC218855
Intermediate Similarity	0.8115	NPC472680
Intermediate Similarity	0.8115	NPC472679
Intermediate Similarity	0.8067	NPC215419
Intermediate Similarity	0.8	NPC472699
Intermediate Similarity	0.8	NPC472700
Intermediate Similarity	0.8	NPC472681
Intermediate Similarity	0.8	NPC100767
Intermediate Similarity	0.7983	NPC234637
Intermediate Similarity	0.7983	NPC471721
Intermediate Similarity	0.7983	NPC130591
Intermediate Similarity	0.7931	NPC472695
Intermediate Similarity	0.7931	NPC472683
Intermediate Similarity	0.7931	NPC112903
Intermediate Similarity	0.7931	NPC472696
Intermediate Similarity	0.7931	NPC472701
Intermediate Similarity	0.7899	NPC143768
Intermediate Similarity	0.7899	NPC471481
Intermediate Similarity	0.7895	NPC472691
Intermediate Similarity	0.7895	NPC471829
Intermediate Similarity	0.7895	NPC475939
Intermediate Similarity	0.7895	NPC474866
Intermediate Similarity	0.7886	NPC202015
Intermediate Similarity	0.7886	NPC476645
Intermediate Similarity	0.7876	NPC476993
Intermediate Similarity	0.7874	NPC470765
Intermediate Similarity	0.7845	NPC244933
Intermediate Similarity	0.7845	NPC85560
Intermediate Similarity	0.7845	NPC83409
Intermediate Similarity	0.7845	NPC185763
Intermediate Similarity	0.7845	NPC37914
Intermediate Similarity	0.7838	NPC219573
Intermediate Similarity	0.7838	NPC185208
Intermediate Similarity	0.7815	NPC280789
Intermediate Similarity	0.7812	NPC473220
Intermediate Similarity	0.7812	NPC470753
Intermediate Similarity	0.7803	NPC329913
Intermediate Similarity	0.7803	NPC203486
Intermediate Similarity	0.7803	NPC126516
Intermediate Similarity	0.7768	NPC239185
Intermediate Similarity	0.776	NPC476234
Intermediate Similarity	0.7759	NPC471186
Intermediate Similarity	0.7719	NPC264728
Intermediate Similarity	0.7719	NPC133809
Intermediate Similarity	0.7719	NPC136810
Intermediate Similarity	0.7719	NPC225079
Intermediate Similarity	0.7719	NPC128248
Intermediate Similarity	0.7705	NPC260886
Intermediate Similarity	0.7699	NPC134882
Intermediate Similarity	0.7698	NPC167323
Intermediate Similarity	0.7698	NPC269923
Intermediate Similarity	0.7672	NPC329282
Intermediate Similarity	0.7669	NPC48929
Intermediate Similarity	0.7667	NPC471189
Intermediate Similarity	0.7667	NPC292834
Intermediate Similarity	0.7667	NPC186128
Intermediate Similarity	0.7642	NPC469843
Intermediate Similarity	0.7634	NPC475138
Intermediate Similarity	0.7623	NPC186933
Intermediate Similarity	0.7623	NPC274839
Intermediate Similarity	0.7619	NPC472981
Intermediate Similarity	0.7615	NPC478162
Intermediate Similarity	0.7615	NPC478165
Intermediate Similarity	0.7611	NPC265220
Intermediate Similarity	0.7597	NPC478107
Intermediate Similarity	0.7597	NPC470649
Intermediate Similarity	0.7586	NPC329556
Intermediate Similarity	0.7583	NPC474057
Intermediate Similarity	0.7581	NPC268930
Intermediate Similarity	0.7581	NPC323440
Intermediate Similarity	0.7581	NPC80605
Intermediate Similarity	0.7581	NPC222968
Intermediate Similarity	0.7578	NPC85511
Intermediate Similarity	0.7568	NPC323420
Intermediate Similarity	0.7568	NPC59677
Intermediate Similarity	0.7565	NPC472879
Intermediate Similarity	0.7565	NPC109514
Intermediate Similarity	0.7561	NPC9274
Intermediate Similarity	0.7544	NPC120393
Intermediate Similarity	0.7544	NPC75724
Intermediate Similarity	0.7538	NPC474106
Intermediate Similarity	0.7521	NPC56168
Intermediate Similarity	0.7481	NPC51448
Intermediate Similarity	0.7481	NPC115797
Intermediate Similarity	0.748	NPC93181
Intermediate Similarity	0.7479	NPC249811
Intermediate Similarity	0.7463	NPC472656
Intermediate Similarity	0.7462	NPC328997
Intermediate Similarity	0.7462	NPC294050
Intermediate Similarity	0.7456	NPC469891
Intermediate Similarity	0.7456	NPC469892
Intermediate Similarity	0.7456	NPC469890
Intermediate Similarity	0.7444	NPC472682
Intermediate Similarity	0.7444	NPC72915
Intermediate Similarity	0.7444	NPC471334
Intermediate Similarity	0.7444	NPC472692
Intermediate Similarity	0.7442	NPC328107
Intermediate Similarity	0.744	NPC61651
Intermediate Similarity	0.7438	NPC95126
Intermediate Similarity	0.7438	NPC475002
Intermediate Similarity	0.7434	NPC260233
Intermediate Similarity	0.7426	NPC477596
Intermediate Similarity	0.7417	NPC470252
Intermediate Similarity	0.7411	NPC1682
Intermediate Similarity	0.7411	NPC153885
Intermediate Similarity	0.7411	NPC188844
Intermediate Similarity	0.7405	NPC146239
Intermediate Similarity	0.7402	NPC318552
Intermediate Similarity	0.7402	NPC190501
Intermediate Similarity	0.7398	NPC294458
Intermediate Similarity	0.7398	NPC326664
Intermediate Similarity	0.7395	NPC94751
Intermediate Similarity	0.7395	NPC142326
Intermediate Similarity	0.7391	NPC49994
Intermediate Similarity	0.7381	NPC318173
Intermediate Similarity	0.7377	NPC471188
Intermediate Similarity	0.7368	NPC469893
Intermediate Similarity	0.7353	NPC477594
Intermediate Similarity	0.7348	NPC78364
Intermediate Similarity	0.7348	NPC316553
Intermediate Similarity	0.7348	NPC176130
Intermediate Similarity	0.7348	NPC69424
Intermediate Similarity	0.7348	NPC84672
Intermediate Similarity	0.7345	NPC238219
Intermediate Similarity	0.7345	NPC289883
Intermediate Similarity	0.7339	NPC476357
Intermediate Similarity	0.7328	NPC275576
Intermediate Similarity	0.7328	NPC221825
Intermediate Similarity	0.7323	NPC473974
Intermediate Similarity	0.7323	NPC31296
Intermediate Similarity	0.7323	NPC258366
Intermediate Similarity	0.7323	NPC79933
Intermediate Similarity	0.7321	NPC133461
Intermediate Similarity	0.7321	NPC284475
Intermediate Similarity	0.7317	NPC306977
Intermediate Similarity	0.7317	NPC206414
Intermediate Similarity	0.7317	NPC287055
Intermediate Similarity	0.7317	NPC242957
Intermediate Similarity	0.7313	NPC470278
Intermediate Similarity	0.7313	NPC108129
Intermediate Similarity	0.7311	NPC134120
Intermediate Similarity	0.7311	NPC172483
Intermediate Similarity	0.7308	NPC325740
Intermediate Similarity	0.7305	NPC477209
Intermediate Similarity	0.7297	NPC298115
Intermediate Similarity	0.7288	NPC274443
Intermediate Similarity	0.7273	NPC169913
Intermediate Similarity	0.7273	NPC69057
Intermediate Similarity	0.7273	NPC171007
Intermediate Similarity	0.7273	NPC190849
Intermediate Similarity	0.7273	NPC48992
Intermediate Similarity	0.7266	NPC476225
Intermediate Similarity	0.7258	NPC67377
Intermediate Similarity	0.7258	NPC196673
Intermediate Similarity	0.7257	NPC155232
Intermediate Similarity	0.7252	NPC472693
Intermediate Similarity	0.7252	NPC472694
Intermediate Similarity	0.7239	NPC303910
Intermediate Similarity	0.7239	NPC49272
Intermediate Similarity	0.7239	NPC276238
Intermediate Similarity	0.7236	NPC66208
Intermediate Similarity	0.7232	NPC19256
Intermediate Similarity	0.7227	NPC472222
Intermediate Similarity	0.7227	NPC472221
Intermediate Similarity	0.7226	NPC474659
Intermediate Similarity	0.7226	NPC23894
Intermediate Similarity	0.7222	NPC477208
Intermediate Similarity	0.7218	NPC72667
Intermediate Similarity	0.7207	NPC267262
Intermediate Similarity	0.7203	NPC473602
Intermediate Similarity	0.7203	NPC244427
Intermediate Similarity	0.7203	NPC222390
Intermediate Similarity	0.72	NPC221275
Intermediate Similarity	0.72	NPC217111
Intermediate Similarity	0.7194	NPC477592
Intermediate Similarity	0.7176	NPC318067
Intermediate Similarity	0.7165	NPC45794
Intermediate Similarity	0.7155	NPC226041
Intermediate Similarity	0.7155	NPC240042
Intermediate Similarity	0.7155	NPC251579
Intermediate Similarity	0.7155	NPC324602
Intermediate Similarity	0.7155	NPC133135
Intermediate Similarity	0.7143	NPC469681
Intermediate Similarity	0.7143	NPC248287
Intermediate Similarity	0.7143	NPC234548
Intermediate Similarity	0.7143	NPC254492
Intermediate Similarity	0.7143	NPC469680
Intermediate Similarity	0.7143	NPC113307
Intermediate Similarity	0.7143	NPC477593
Intermediate Similarity	0.7143	NPC471974
Intermediate Similarity	0.7132	NPC18798
Intermediate Similarity	0.7132	NPC232958

Drug Structure

NPD7610 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 7.9923 -1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 3.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 2.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -1.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6978 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3961 1.9588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5468 0.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8490 0.4898 0.0000 C 0 0 1 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 -2.5471 1.4689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6969 -0.9797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6388 0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 3.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -2.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 2 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 3 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 2 0 0 0 0 21 26 1 0 0 0 0 21 33 2 0 0 0 0 24 29 1 6 0 0 0 25 10 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 6 0 0 0 27 30 1 6 0 0 0 28 29 1 6 0 0 0 29 3 1 6 0 0 0 30 4 1 6 0 0 0 31 16 1 6 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014553
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.30
ALogP	0.7771
MLogP	4.54
XLogP	8.755
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	54.37
RO5 Violation	1