NPASS drugs

Drug Information

Drug ID:	NPD7873
Drug Name:
Molecular Formula:	C34H36F3N3O4S2
Canonical SMILES:	CCC(C(=O)O)(Oc1ccc(cc1)SCc1sc(nc1N1CCN(CC1)c1ccc(cc1)OC)c1ccc(cc1)C(F)(F)F)CC
Standard InCHI:	InChI=1S/C34H36F3N3O4S2/c1-4-33(5-2,32(41)42)44-27-14-16-28(17-15-27)45-22-29-30(38-31(46-29)23-6-8-24(9-7-23)34(35,36)37)40-20-18-39(19-21-40)25-10-12-26(43-3)13-11-25/h6-17H,4-5,18-22H2,1-3H3,(H,41,42)
Standard InCHIKey:	COHCTXOFKQXTRQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7873

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	351
0.1-0.2	2886
0.2-0.3	10034
0.3-0.4	8421
0.4-0.5	7597
0.5-0.6	1560
0.6-0.7	41
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6518	NPC151781
Remote Similarity	0.6518	NPC316181
Remote Similarity	0.6518	NPC74562
Remote Similarity	0.6494	NPC128115
Remote Similarity	0.6445	NPC315822
Remote Similarity	0.6411	NPC251036
Remote Similarity	0.6356	NPC188104
Remote Similarity	0.6346	NPC470889
Remote Similarity	0.6294	NPC197881
Remote Similarity	0.6291	NPC140284
Remote Similarity	0.6291	NPC75609
Remote Similarity	0.629	NPC475350
Remote Similarity	0.629	NPC145178
Remote Similarity	0.629	NPC14877
Remote Similarity	0.6279	NPC187145
Remote Similarity	0.6266	NPC222592
Remote Similarity	0.6266	NPC168486
Remote Similarity	0.6241	NPC150447
Remote Similarity	0.6241	NPC39092
Remote Similarity	0.6217	NPC316756
Remote Similarity	0.6197	NPC249662
Remote Similarity	0.6151	NPC472098
Remote Similarity	0.6148	NPC478011
Remote Similarity	0.6148	NPC478012
Remote Similarity	0.6129	NPC314056
Remote Similarity	0.6127	NPC314176
Remote Similarity	0.6111	NPC242923
Remote Similarity	0.6109	NPC238242
Remote Similarity	0.6104	NPC472111
Remote Similarity	0.6101	NPC41982
Remote Similarity	0.6092	NPC157931
Remote Similarity	0.6064	NPC257511
Remote Similarity	0.6064	NPC478013
Remote Similarity	0.6047	NPC472099
Remote Similarity	0.6045	NPC471614
Remote Similarity	0.6044	NPC478030
Remote Similarity	0.6033	NPC129909
Remote Similarity	0.6022	NPC56271
Remote Similarity	0.6008	NPC308906
Remote Similarity	0.6008	NPC290689
Remote Similarity	0.6	NPC280272
Remote Similarity	0.5992	NPC153467
Remote Similarity	0.5992	NPC329961
Remote Similarity	0.597	NPC257851
Remote Similarity	0.597	NPC476995
Remote Similarity	0.5968	NPC469589
Remote Similarity	0.5963	NPC477066
Remote Similarity	0.5962	NPC476999
Remote Similarity	0.5962	NPC160666
Remote Similarity	0.5961	NPC471603
Remote Similarity	0.596	NPC223427
Remote Similarity	0.5959	NPC280638
Remote Similarity	0.5957	NPC472435
Remote Similarity	0.5957	NPC478080
Remote Similarity	0.5953	NPC148183
Remote Similarity	0.5953	NPC152768
Remote Similarity	0.595	NPC472436
Remote Similarity	0.595	NPC478006
Remote Similarity	0.5944	NPC313966
Remote Similarity	0.5944	NPC314254
Remote Similarity	0.5943	NPC165538
Remote Similarity	0.5941	NPC473540
Remote Similarity	0.5941	NPC478081
Remote Similarity	0.5934	NPC311858
Remote Similarity	0.5932	NPC2497
Remote Similarity	0.5926	NPC122427
Remote Similarity	0.5921	NPC315257
Remote Similarity	0.5918	NPC279401
Remote Similarity	0.5918	NPC255800
Remote Similarity	0.5918	NPC96584
Remote Similarity	0.5918	NPC79293
Remote Similarity	0.5915	NPC478010
Remote Similarity	0.5915	NPC478009
Remote Similarity	0.5909	NPC470900
Remote Similarity	0.5907	NPC96321
Remote Similarity	0.5906	NPC315893
Remote Similarity	0.5906	NPC313587
Remote Similarity	0.5906	NPC316110
Remote Similarity	0.5905	NPC216507
Remote Similarity	0.5896	NPC143325
Remote Similarity	0.5896	NPC75498
Remote Similarity	0.5889	NPC474183
Remote Similarity	0.5889	NPC470785
Remote Similarity	0.5889	NPC243850
Remote Similarity	0.5887	NPC66777
Remote Similarity	0.5887	NPC471762
Remote Similarity	0.5886	NPC115282
Remote Similarity	0.5885	NPC61435
Remote Similarity	0.5884	NPC315411
Remote Similarity	0.5882	NPC471304
Remote Similarity	0.5882	NPC478082
Remote Similarity	0.5882	NPC477067
Remote Similarity	0.588	NPC475720
Remote Similarity	0.588	NPC474192
Remote Similarity	0.588	NPC477516
Remote Similarity	0.5878	NPC478141
Remote Similarity	0.587	NPC51854
Remote Similarity	0.5866	NPC470931
Remote Similarity	0.5863	NPC192674
Remote Similarity	0.5861	NPC477796
Remote Similarity	0.5861	NPC477805
Remote Similarity	0.5861	NPC477806
Remote Similarity	0.5861	NPC477795
Remote Similarity	0.5855	NPC17437
Remote Similarity	0.5854	NPC470901
Remote Similarity	0.5852	NPC184680
Remote Similarity	0.5846	NPC197141
Remote Similarity	0.5846	NPC204446
Remote Similarity	0.5846	NPC469594
Remote Similarity	0.5845	NPC315061
Remote Similarity	0.5844	NPC206251
Remote Similarity	0.5844	NPC74382
Remote Similarity	0.5844	NPC66083
Remote Similarity	0.5843	NPC201508
Remote Similarity	0.5842	NPC303374
Remote Similarity	0.5839	NPC228206
Remote Similarity	0.5839	NPC472434
Remote Similarity	0.5837	NPC264176
Remote Similarity	0.5836	NPC208898
Remote Similarity	0.5833	NPC471615
Remote Similarity	0.5833	NPC9729
Remote Similarity	0.583	NPC328928
Remote Similarity	0.583	NPC470784
Remote Similarity	0.5827	NPC476997
Remote Similarity	0.5826	NPC26850
Remote Similarity	0.5825	NPC315467
Remote Similarity	0.5823	NPC102008
Remote Similarity	0.5823	NPC312872
Remote Similarity	0.5821	NPC475196
Remote Similarity	0.5819	NPC177404
Remote Similarity	0.5817	NPC470586
Remote Similarity	0.5815	NPC295228
Remote Similarity	0.5814	NPC271215
Remote Similarity	0.5814	NPC471080
Remote Similarity	0.5814	NPC469592
Remote Similarity	0.5814	NPC266931
Remote Similarity	0.5814	NPC149471
Remote Similarity	0.5814	NPC478074
Remote Similarity	0.5812	NPC472066
Remote Similarity	0.5812	NPC472067
Remote Similarity	0.5812	NPC472031
Remote Similarity	0.5806	NPC314882
Remote Similarity	0.5806	NPC329982
Remote Similarity	0.5805	NPC476998
Remote Similarity	0.5805	NPC476996
Remote Similarity	0.5804	NPC82548
Remote Similarity	0.5802	NPC204385
Remote Similarity	0.5802	NPC477533
Remote Similarity	0.5797	NPC472068
Remote Similarity	0.5796	NPC134079
Remote Similarity	0.5796	NPC471593
Remote Similarity	0.5793	NPC285343
Remote Similarity	0.5789	NPC186351
Remote Similarity	0.5788	NPC99891
Remote Similarity	0.5787	NPC475841
Remote Similarity	0.5787	NPC474145
Remote Similarity	0.5786	NPC326930
Remote Similarity	0.5786	NPC475301
Remote Similarity	0.5785	NPC470003
Remote Similarity	0.5779	NPC477532
Remote Similarity	0.5779	NPC60621
Remote Similarity	0.5775	NPC202605
Remote Similarity	0.5775	NPC112206
Remote Similarity	0.5774	NPC125597
Remote Similarity	0.5774	NPC283152
Remote Similarity	0.5774	NPC21638
Remote Similarity	0.5774	NPC473449
Remote Similarity	0.5773	NPC237901
Remote Similarity	0.5773	NPC195788
Remote Similarity	0.5768	NPC476994
Remote Similarity	0.5768	NPC144114
Remote Similarity	0.5768	NPC206201
Remote Similarity	0.5768	NPC477891
Remote Similarity	0.5765	NPC13603
Remote Similarity	0.5765	NPC313189
Remote Similarity	0.5765	NPC193238
Remote Similarity	0.5763	NPC250178
Remote Similarity	0.5761	NPC475533
Remote Similarity	0.5759	NPC188420
Remote Similarity	0.5758	NPC118121
Remote Similarity	0.5752	NPC132631
Remote Similarity	0.5752	NPC103687
Remote Similarity	0.5751	NPC475816
Remote Similarity	0.5749	NPC114335
Remote Similarity	0.5749	NPC195268
Remote Similarity	0.5749	NPC280964
Remote Similarity	0.5749	NPC133140
Remote Similarity	0.5749	NPC141915
Remote Similarity	0.5748	NPC329708
Remote Similarity	0.5748	NPC47059
Remote Similarity	0.5748	NPC118832
Remote Similarity	0.5748	NPC264166
Remote Similarity	0.5748	NPC274291
Remote Similarity	0.5748	NPC165349
Remote Similarity	0.5743	NPC477633
Remote Similarity	0.5741	NPC323198
Remote Similarity	0.5741	NPC323752
Remote Similarity	0.574	NPC475315
Remote Similarity	0.574	NPC324619
Remote Similarity	0.5737	NPC4071

Drug Structure

NPD7873 OpenBabel08211712032D 47 51 0 0 0 0 0 0 0 0999 V2000 1.2116 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -4.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -4.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 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 3.4769 -3.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 1.8719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 2.2787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 0.4751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -4.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -2.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -1.4394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 2 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 40 1 0 0 0 0 22 29 1 0 0 0 0 22 45 1 0 0 0 0 23 31 1 0 0 0 0 24 34 1 0 0 0 0 25 39 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 38 1 0 0 0 0 30 40 1 0 0 0 0 31 38 2 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 32 41 2 0 0 0 0 32 42 1 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 42 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000827
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603715
ChEBI
CAS Number

Drug Properties

Molecular Weight	671.21
ALogP	1.1597
MLogP	3.88
XLogP	8.683
HDA	5
HBD	1
Rotatable Bonds	20
TPSA	128.67
RO5 Violation	2