NPASS drugs

Drug Information

Drug ID:	NPD6873
Drug Name:	Etripamil
Molecular Formula:	C27H36N2O4
Canonical SMILES:	COC(=O)c1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
Standard InCHI:	InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
Standard InCHIKey:	VAZNEHLGJGSQEL-MHZLTWQESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6873

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	168
0.1-0.2	1021
0.2-0.3	2338
0.3-0.4	7157
0.4-0.5	5717
0.5-0.6	5203
0.6-0.7	8773
0.7-0.8	508
0.8-0.85	2
0.85-0.9	3
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	0.863	NPC231884
High Similarity	0.863	NPC167944
High Similarity	0.863	NPC42793
Intermediate Similarity	0.8278	NPC323204
Intermediate Similarity	0.8024	NPC227683
Intermediate Similarity	0.7927	NPC153631
Intermediate Similarity	0.7871	NPC908
Intermediate Similarity	0.7871	NPC138438
Intermediate Similarity	0.7834	NPC469978
Intermediate Similarity	0.7826	NPC58661
Intermediate Similarity	0.7812	NPC478189
Intermediate Similarity	0.7778	NPC89504
Intermediate Similarity	0.7778	NPC95485
Intermediate Similarity	0.7778	NPC88065
Intermediate Similarity	0.775	NPC470088
Intermediate Similarity	0.7718	NPC223807
Intermediate Similarity	0.7706	NPC67978
Intermediate Similarity	0.7706	NPC303581
Intermediate Similarity	0.7702	NPC475848
Intermediate Similarity	0.7702	NPC474306
Intermediate Similarity	0.7697	NPC266425
Intermediate Similarity	0.7692	NPC86469
Intermediate Similarity	0.7688	NPC153644
Intermediate Similarity	0.7679	NPC474858
Intermediate Similarity	0.7674	NPC35680
Intermediate Similarity	0.7654	NPC474305
Intermediate Similarity	0.764	NPC469540
Intermediate Similarity	0.764	NPC469539
Intermediate Similarity	0.7616	NPC308267
Intermediate Similarity	0.7597	NPC37065
Intermediate Similarity	0.7588	NPC473748
Intermediate Similarity	0.7568	NPC474691
Intermediate Similarity	0.7561	NPC124842
Intermediate Similarity	0.7558	NPC329992
Intermediate Similarity	0.7547	NPC86455
Intermediate Similarity	0.7547	NPC137920
Intermediate Similarity	0.7547	NPC125134
Intermediate Similarity	0.7546	NPC119669
Intermediate Similarity	0.7546	NPC8337
Intermediate Similarity	0.7546	NPC85747
Intermediate Similarity	0.7545	NPC475780
Intermediate Similarity	0.7545	NPC26353
Intermediate Similarity	0.7532	NPC28398
Intermediate Similarity	0.7516	NPC118419
Intermediate Similarity	0.7515	NPC35345
Intermediate Similarity	0.75	NPC90431
Intermediate Similarity	0.75	NPC225745
Intermediate Similarity	0.7485	NPC127827
Intermediate Similarity	0.7484	NPC11147
Intermediate Similarity	0.7484	NPC46180
Intermediate Similarity	0.7483	NPC471877
Intermediate Similarity	0.7483	NPC172403
Intermediate Similarity	0.747	NPC62051
Intermediate Similarity	0.744	NPC158900
Intermediate Similarity	0.7439	NPC261322
Intermediate Similarity	0.7438	NPC169214
Intermediate Similarity	0.7438	NPC192597
Intermediate Similarity	0.7438	NPC229218
Intermediate Similarity	0.7438	NPC176030
Intermediate Similarity	0.7438	NPC141817
Intermediate Similarity	0.743	NPC141440
Intermediate Similarity	0.7429	NPC121400
Intermediate Similarity	0.7419	NPC205915
Intermediate Similarity	0.7417	NPC154275
Intermediate Similarity	0.7416	NPC18306
Intermediate Similarity	0.741	NPC169742
Intermediate Similarity	0.7405	NPC470962
Intermediate Similarity	0.74	NPC30216
Intermediate Similarity	0.7397	NPC277460
Intermediate Similarity	0.7391	NPC46880
Intermediate Similarity	0.7391	NPC469615
Intermediate Similarity	0.7389	NPC230968
Intermediate Similarity	0.7389	NPC252107
Intermediate Similarity	0.7389	NPC102260
Intermediate Similarity	0.7389	NPC220923
Intermediate Similarity	0.7389	NPC470707
Intermediate Similarity	0.7389	NPC471316
Intermediate Similarity	0.7389	NPC194359
Intermediate Similarity	0.7389	NPC28641
Intermediate Similarity	0.7386	NPC27887
Intermediate Similarity	0.7386	NPC304622
Intermediate Similarity	0.7378	NPC55327
Intermediate Similarity	0.7375	NPC472410
Intermediate Similarity	0.7374	NPC162694
Intermediate Similarity	0.7372	NPC4982
Intermediate Similarity	0.7372	NPC300776
Intermediate Similarity	0.7372	NPC176814
Intermediate Similarity	0.7372	NPC5310
Intermediate Similarity	0.7372	NPC180647
Intermediate Similarity	0.7372	NPC68779
Intermediate Similarity	0.7371	NPC222524
Intermediate Similarity	0.7368	NPC276466
Intermediate Similarity	0.7368	NPC123228
Intermediate Similarity	0.7368	NPC123722
Intermediate Similarity	0.7368	NPC5018
Intermediate Similarity	0.7368	NPC151167
Intermediate Similarity	0.7365	NPC225245
Intermediate Similarity	0.7362	NPC470019
Intermediate Similarity	0.7362	NPC153620
Intermediate Similarity	0.7362	NPC24257
Intermediate Similarity	0.7358	NPC213206
Intermediate Similarity	0.7358	NPC328750
Intermediate Similarity	0.7358	NPC223336
Intermediate Similarity	0.7358	NPC188163
Intermediate Similarity	0.7358	NPC474915
Intermediate Similarity	0.7355	NPC153453
Intermediate Similarity	0.7346	NPC91694
Intermediate Similarity	0.7346	NPC472836
Intermediate Similarity	0.7346	NPC290404
Intermediate Similarity	0.7346	NPC300603
Intermediate Similarity	0.7346	NPC469683
Intermediate Similarity	0.7345	NPC298339
Intermediate Similarity	0.7345	NPC473562
Intermediate Similarity	0.7342	NPC231572
Intermediate Similarity	0.7338	NPC66905
Intermediate Similarity	0.7337	NPC83019
Intermediate Similarity	0.7333	NPC475722
Intermediate Similarity	0.7333	NPC300983
Intermediate Similarity	0.7333	NPC470887
Intermediate Similarity	0.7333	NPC237441
Intermediate Similarity	0.733	NPC329816
Intermediate Similarity	0.7329	NPC185738
Intermediate Similarity	0.7326	NPC284842
Intermediate Similarity	0.7325	NPC113295
Intermediate Similarity	0.7325	NPC99078
Intermediate Similarity	0.7325	NPC211386
Intermediate Similarity	0.732	NPC478215
Intermediate Similarity	0.7314	NPC207721
Intermediate Similarity	0.7303	NPC90128
Intermediate Similarity	0.7303	NPC179777
Intermediate Similarity	0.7303	NPC84076
Intermediate Similarity	0.7303	NPC303680
Intermediate Similarity	0.7301	NPC213482
Intermediate Similarity	0.7296	NPC76032
Intermediate Similarity	0.7296	NPC284409
Intermediate Similarity	0.7296	NPC132723
Intermediate Similarity	0.7296	NPC314682
Intermediate Similarity	0.7292	NPC165106
Intermediate Similarity	0.729	NPC164295
Intermediate Similarity	0.729	NPC239134
Intermediate Similarity	0.7289	NPC475311
Intermediate Similarity	0.7289	NPC475454
Intermediate Similarity	0.7289	NPC473680
Intermediate Similarity	0.7289	NPC473579
Intermediate Similarity	0.7289	NPC118033
Intermediate Similarity	0.7284	NPC239608
Intermediate Similarity	0.7284	NPC46161
Intermediate Similarity	0.7284	NPC473090
Intermediate Similarity	0.7284	NPC145304
Intermediate Similarity	0.7284	NPC50954
Intermediate Similarity	0.7283	NPC204580
Intermediate Similarity	0.7279	NPC205502
Intermediate Similarity	0.7278	NPC95366
Intermediate Similarity	0.7278	NPC248505
Intermediate Similarity	0.7278	NPC193528
Intermediate Similarity	0.7278	NPC118804
Intermediate Similarity	0.7273	NPC24193
Intermediate Similarity	0.7273	NPC85613
Intermediate Similarity	0.7261	NPC136330
Intermediate Similarity	0.7261	NPC19890
Intermediate Similarity	0.7261	NPC196609
Intermediate Similarity	0.7261	NPC277042
Intermediate Similarity	0.7261	NPC73883
Intermediate Similarity	0.7261	NPC230698
Intermediate Similarity	0.7261	NPC110958
Intermediate Similarity	0.7261	NPC205178
Intermediate Similarity	0.7261	NPC255817
Intermediate Similarity	0.7261	NPC311339
Intermediate Similarity	0.7261	NPC251454
Intermediate Similarity	0.726	NPC9341
Intermediate Similarity	0.726	NPC81067
Intermediate Similarity	0.7256	NPC39361
Intermediate Similarity	0.7255	NPC64948
Intermediate Similarity	0.7253	NPC226708
Intermediate Similarity	0.7251	NPC476569
Intermediate Similarity	0.7246	NPC470708
Intermediate Similarity	0.7246	NPC473773
Intermediate Similarity	0.7246	NPC475579
Intermediate Similarity	0.7246	NPC118332
Intermediate Similarity	0.7246	NPC267091
Intermediate Similarity	0.7244	NPC239302
Intermediate Similarity	0.7244	NPC183103
Intermediate Similarity	0.7239	NPC309169
Intermediate Similarity	0.7239	NPC196941
Intermediate Similarity	0.7237	NPC53305
Intermediate Similarity	0.7237	NPC257589
Intermediate Similarity	0.7235	NPC226428
Intermediate Similarity	0.7235	NPC135006
Intermediate Similarity	0.7229	NPC476579
Intermediate Similarity	0.7226	NPC285776
Intermediate Similarity	0.7215	NPC137172
Intermediate Similarity	0.7215	NPC72796
Intermediate Similarity	0.7215	NPC44245
Intermediate Similarity	0.7215	NPC145446
Intermediate Similarity	0.7212	NPC182119
Intermediate Similarity	0.7212	NPC211296
Intermediate Similarity	0.7212	NPC181464
Intermediate Similarity	0.7212	NPC52692
Intermediate Similarity	0.7212	NPC474999
Intermediate Similarity	0.7211	NPC469954

Drug Structure

NPD6873 OpenBabel08211710072D 33 34 0 0 1 0 0 0 0 0999 V2000 -2.3660 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 -0.0000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -1.7321 -1.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 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 -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 0.0000 -0.0000 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 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1340 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 19 28 3 0 0 0 0 20 27 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 14 1 6 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	452.27
ALogP	0.3141
MLogP	3.77
XLogP	5.578
HDA	4
HBD	0
Rotatable Bonds	19
TPSA	71.79
RO5 Violation	2