NPASS drugs

Drug Information

Drug ID:	NPD7858
Drug Name:
Molecular Formula:	C34H33N3O5
Canonical SMILES:	COc1cc2CN(CCc3ccc(cc3)NC(=O)c3cccc4c3[nH]c3c(OC)cccc3c4=O)CCc2cc1OC
Standard InCHI:	InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
Standard InCHIKey:	OSFCMRGOZNQUSW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7858

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	376
0.1-0.2	1706
0.2-0.3	7314
0.3-0.4	5311
0.4-0.5	8136
0.5-0.6	6862
0.6-0.7	1071
0.7-0.8	112
0.8-0.85	2
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
Intermediate Similarity	0.8086	NPC222561
Intermediate Similarity	0.8	NPC308943
Intermediate Similarity	0.7837	NPC5374
Intermediate Similarity	0.7824	NPC298449
Intermediate Similarity	0.7742	NPC55470
Intermediate Similarity	0.7703	NPC71124
Intermediate Similarity	0.7653	NPC268077
Intermediate Similarity	0.7606	NPC207971
Intermediate Similarity	0.7596	NPC254957
Intermediate Similarity	0.7581	NPC478075
Intermediate Similarity	0.7562	NPC132385
Intermediate Similarity	0.7521	NPC208522
Intermediate Similarity	0.75	NPC212163
Intermediate Similarity	0.75	NPC270515
Intermediate Similarity	0.7467	NPC49547
Intermediate Similarity	0.7465	NPC100573
Intermediate Similarity	0.7465	NPC207873
Intermediate Similarity	0.7455	NPC268223
Intermediate Similarity	0.7446	NPC154922
Intermediate Similarity	0.743	NPC295676
Intermediate Similarity	0.7402	NPC5167
Intermediate Similarity	0.7402	NPC283810
Intermediate Similarity	0.7402	NPC85613
Intermediate Similarity	0.7401	NPC285254
Intermediate Similarity	0.7389	NPC285941
Intermediate Similarity	0.7378	NPC7560
Intermediate Similarity	0.7368	NPC74575
Intermediate Similarity	0.7366	NPC472163
Intermediate Similarity	0.733	NPC314659
Intermediate Similarity	0.7327	NPC156728
Intermediate Similarity	0.7327	NPC244606
Intermediate Similarity	0.7321	NPC195120
Intermediate Similarity	0.7321	NPC87560
Intermediate Similarity	0.7317	NPC222524
Intermediate Similarity	0.7308	NPC87391
Intermediate Similarity	0.7306	NPC90185
Intermediate Similarity	0.7293	NPC13249
Intermediate Similarity	0.729	NPC193906
Intermediate Similarity	0.729	NPC23080
Intermediate Similarity	0.729	NPC17677
Intermediate Similarity	0.7288	NPC113455
Intermediate Similarity	0.7282	NPC197335
Intermediate Similarity	0.7282	NPC190461
Intermediate Similarity	0.7269	NPC471489
Intermediate Similarity	0.7269	NPC120239
Intermediate Similarity	0.7253	NPC160113
Intermediate Similarity	0.7253	NPC476220
Intermediate Similarity	0.7249	NPC470018
Intermediate Similarity	0.7244	NPC134702
Intermediate Similarity	0.7244	NPC182853
Intermediate Similarity	0.7225	NPC118189
Intermediate Similarity	0.7214	NPC475393
Intermediate Similarity	0.7205	NPC115588
Intermediate Similarity	0.7188	NPC148391
Intermediate Similarity	0.7186	NPC93653
Intermediate Similarity	0.7183	NPC78284
Intermediate Similarity	0.7181	NPC157983
Intermediate Similarity	0.7181	NPC118154
Intermediate Similarity	0.7169	NPC475147
Intermediate Similarity	0.7167	NPC139373
Intermediate Similarity	0.7162	NPC474366
Intermediate Similarity	0.7156	NPC38964
Intermediate Similarity	0.7155	NPC223242
Intermediate Similarity	0.7149	NPC76478
Intermediate Similarity	0.7143	NPC33902
Intermediate Similarity	0.7143	NPC114468
Intermediate Similarity	0.7143	NPC276674
Intermediate Similarity	0.7131	NPC304837
Intermediate Similarity	0.7131	NPC476258
Intermediate Similarity	0.713	NPC112937
Intermediate Similarity	0.7124	NPC313327
Intermediate Similarity	0.7111	NPC2905
Intermediate Similarity	0.7108	NPC471604
Intermediate Similarity	0.7106	NPC39370
Intermediate Similarity	0.7104	NPC212123
Intermediate Similarity	0.71	NPC476436
Intermediate Similarity	0.7098	NPC159815
Intermediate Similarity	0.7095	NPC249405
Intermediate Similarity	0.7093	NPC82056
Intermediate Similarity	0.7083	NPC470021
Intermediate Similarity	0.7075	NPC169387
Intermediate Similarity	0.7075	NPC320088
Intermediate Similarity	0.7075	NPC477259
Intermediate Similarity	0.7073	NPC73280
Intermediate Similarity	0.7067	NPC30749
Intermediate Similarity	0.7067	NPC287588
Intermediate Similarity	0.7064	NPC329631
Intermediate Similarity	0.7062	NPC116007
Intermediate Similarity	0.7059	NPC41501
Intermediate Similarity	0.7056	NPC122886
Intermediate Similarity	0.7054	NPC295479
Intermediate Similarity	0.7054	NPC220241
Intermediate Similarity	0.7051	NPC100863
Intermediate Similarity	0.705	NPC247639
Intermediate Similarity	0.705	NPC25084
Intermediate Similarity	0.7048	NPC126556
Intermediate Similarity	0.7048	NPC195636
Intermediate Similarity	0.7046	NPC131977
Intermediate Similarity	0.7046	NPC470022
Intermediate Similarity	0.7042	NPC312531
Intermediate Similarity	0.7042	NPC313293
Intermediate Similarity	0.7042	NPC208890
Intermediate Similarity	0.704	NPC475133
Intermediate Similarity	0.7035	NPC176113
Intermediate Similarity	0.7022	NPC470481
Intermediate Similarity	0.7022	NPC470482
Intermediate Similarity	0.7021	NPC476429
Intermediate Similarity	0.7021	NPC473186
Intermediate Similarity	0.702	NPC119669
Intermediate Similarity	0.7017	NPC301501
Intermediate Similarity	0.7014	NPC473422
Intermediate Similarity	0.7009	NPC269449
Intermediate Similarity	0.7009	NPC25961
Intermediate Similarity	0.7	NPC469451
Remote Similarity	0.6996	NPC257851
Remote Similarity	0.6996	NPC330683
Remote Similarity	0.6996	NPC329567
Remote Similarity	0.6995	NPC124626
Remote Similarity	0.6995	NPC153631
Remote Similarity	0.6995	NPC477186
Remote Similarity	0.6987	NPC469450
Remote Similarity	0.6971	NPC142385
Remote Similarity	0.6968	NPC473460
Remote Similarity	0.6967	NPC179704
Remote Similarity	0.6961	NPC476569
Remote Similarity	0.6959	NPC470023
Remote Similarity	0.6957	NPC476069
Remote Similarity	0.6948	NPC191489
Remote Similarity	0.6947	NPC10732
Remote Similarity	0.6947	NPC305542
Remote Similarity	0.6947	NPC119722
Remote Similarity	0.6942	NPC329932
Remote Similarity	0.6939	NPC137353
Remote Similarity	0.6937	NPC133156
Remote Similarity	0.6936	NPC24019
Remote Similarity	0.6933	NPC470017
Remote Similarity	0.6929	NPC469452
Remote Similarity	0.6923	NPC475215
Remote Similarity	0.6923	NPC108434
Remote Similarity	0.6915	NPC80129
Remote Similarity	0.6915	NPC187022
Remote Similarity	0.6912	NPC24954
Remote Similarity	0.6912	NPC299582
Remote Similarity	0.691	NPC231924
Remote Similarity	0.6903	NPC218303
Remote Similarity	0.6901	NPC83511
Remote Similarity	0.6897	NPC210434
Remote Similarity	0.6897	NPC257763
Remote Similarity	0.6897	NPC144452
Remote Similarity	0.6895	NPC218733
Remote Similarity	0.6895	NPC132874
Remote Similarity	0.6895	NPC265642
Remote Similarity	0.6895	NPC138615
Remote Similarity	0.6892	NPC41216
Remote Similarity	0.6886	NPC146976
Remote Similarity	0.6884	NPC474904
Remote Similarity	0.6883	NPC318525
Remote Similarity	0.6883	NPC225279
Remote Similarity	0.6883	NPC10653
Remote Similarity	0.6881	NPC57512
Remote Similarity	0.6881	NPC477258
Remote Similarity	0.6875	NPC151171
Remote Similarity	0.6872	NPC270301
Remote Similarity	0.6872	NPC121400
Remote Similarity	0.687	NPC473188
Remote Similarity	0.6869	NPC21425
Remote Similarity	0.6864	NPC241263
Remote Similarity	0.686	NPC72905
Remote Similarity	0.685	NPC476579
Remote Similarity	0.6849	NPC24228
Remote Similarity	0.6849	NPC161804
Remote Similarity	0.6842	NPC236668
Remote Similarity	0.684	NPC288110
Remote Similarity	0.684	NPC220961
Remote Similarity	0.684	NPC243454
Remote Similarity	0.684	NPC475479
Remote Similarity	0.6838	NPC315634
Remote Similarity	0.6838	NPC19175
Remote Similarity	0.6838	NPC88923
Remote Similarity	0.6838	NPC100734
Remote Similarity	0.6837	NPC477998
Remote Similarity	0.6835	NPC474688
Remote Similarity	0.6834	NPC92541
Remote Similarity	0.6833	NPC138830
Remote Similarity	0.683	NPC246140
Remote Similarity	0.683	NPC195787
Remote Similarity	0.6827	NPC478083
Remote Similarity	0.6822	NPC274640
Remote Similarity	0.682	NPC253675
Remote Similarity	0.682	NPC79213
Remote Similarity	0.6818	NPC234933
Remote Similarity	0.6818	NPC475844
Remote Similarity	0.6812	NPC42549
Remote Similarity	0.6812	NPC256012
Remote Similarity	0.6812	NPC268503
Remote Similarity	0.6812	NPC250846
Remote Similarity	0.6812	NPC317272
Remote Similarity	0.6812	NPC240841
Remote Similarity	0.681	NPC4669
Remote Similarity	0.6808	NPC239584

Drug Structure

NPD7858 OpenBabel08211712032D 44 49 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 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 1.5000 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 2.0000 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 -2.5981 0.5000 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 5.1962 -1.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 1.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 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 -0.8660 0.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 37 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 24 35 1 0 0 0 0 25 31 2 0 0 0 0 25 33 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 31 1 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009018
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119373
ChEBI
CAS Number

Drug Properties

Molecular Weight	563.24
ALogP	-0.9152
MLogP	4.32
XLogP	5.986
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	89.13
RO5 Violation	1