NPASS drugs

Drug Information

Drug ID:	NPD7109
Drug Name:
Molecular Formula:	C28H38N2O5
Canonical SMILES:	COc1ccc(cc1OC)CCN1CCC[C@@H](C1)CN1CCc2c(CC1=O)cc(c(c2)OC)OC
Standard InCHI:	InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1
Standard InCHIKey:	OBUFMJDDZTXJPY-NRFANRHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7109

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	188
0.1-0.2	1083
0.2-0.3	3030
0.3-0.4	9576
0.4-0.5	2963
0.5-0.6	8646
0.6-0.7	4981
0.7-0.8	414
0.8-0.85	9
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	0.8333	NPC119669
Intermediate Similarity	0.8079	NPC225745
Intermediate Similarity	0.8039	NPC328750
Intermediate Similarity	0.8039	NPC213206
Intermediate Similarity	0.8039	NPC474915
Intermediate Similarity	0.8039	NPC188163
Intermediate Similarity	0.8013	NPC42793
Intermediate Similarity	0.8013	NPC167944
Intermediate Similarity	0.8013	NPC231884
Intermediate Similarity	0.7988	NPC222524
Intermediate Similarity	0.7975	NPC135006
Intermediate Similarity	0.7974	NPC314682
Intermediate Similarity	0.7947	NPC180647
Intermediate Similarity	0.7927	NPC153631
Intermediate Similarity	0.7866	NPC475780
Intermediate Similarity	0.7852	NPC160193
Intermediate Similarity	0.7826	NPC58661
Intermediate Similarity	0.7821	NPC136860
Intermediate Similarity	0.7821	NPC476567
Intermediate Similarity	0.7821	NPC128019
Intermediate Similarity	0.7812	NPC478189
Intermediate Similarity	0.7799	NPC7467
Intermediate Similarity	0.7778	NPC470708
Intermediate Similarity	0.7759	NPC116007
Intermediate Similarity	0.7751	NPC164608
Intermediate Similarity	0.775	NPC470088
Intermediate Similarity	0.7736	NPC476144
Intermediate Similarity	0.7736	NPC16107
Intermediate Similarity	0.7736	NPC51957
Intermediate Similarity	0.7736	NPC210437
Intermediate Similarity	0.7736	NPC106295
Intermediate Similarity	0.7727	NPC194359
Intermediate Similarity	0.7727	NPC28641
Intermediate Similarity	0.7722	NPC185838
Intermediate Similarity	0.7718	NPC172403
Intermediate Similarity	0.7712	NPC11147
Intermediate Similarity	0.7706	NPC227683
Intermediate Similarity	0.7701	NPC102760
Intermediate Similarity	0.7692	NPC473748
Intermediate Similarity	0.7692	NPC323204
Intermediate Similarity	0.7688	NPC428
Intermediate Similarity	0.7688	NPC476571
Intermediate Similarity	0.7688	NPC475959
Intermediate Similarity	0.7688	NPC246587
Intermediate Similarity	0.7688	NPC135538
Intermediate Similarity	0.7688	NPC147390
Intermediate Similarity	0.7688	NPC24233
Intermediate Similarity	0.7677	NPC231572
Intermediate Similarity	0.767	NPC169387
Intermediate Similarity	0.767	NPC477259
Intermediate Similarity	0.7627	NPC208890
Intermediate Similarity	0.7625	NPC179825
Intermediate Similarity	0.7625	NPC191376
Intermediate Similarity	0.7625	NPC476151
Intermediate Similarity	0.7625	NPC321505
Intermediate Similarity	0.7622	NPC80129
Intermediate Similarity	0.7622	NPC187022
Intermediate Similarity	0.7613	NPC252107
Intermediate Similarity	0.7613	NPC470707
Intermediate Similarity	0.7613	NPC220923
Intermediate Similarity	0.7611	NPC470646
Intermediate Similarity	0.761	NPC469978
Intermediate Similarity	0.7602	NPC67978
Intermediate Similarity	0.7602	NPC303581
Intermediate Similarity	0.7588	NPC86469
Intermediate Similarity	0.7582	NPC266425
Intermediate Similarity	0.7576	NPC25084
Intermediate Similarity	0.7576	NPC247639
Intermediate Similarity	0.7572	NPC32064
Intermediate Similarity	0.756	NPC476569
Intermediate Similarity	0.7557	NPC83511
Intermediate Similarity	0.7548	NPC99078
Intermediate Similarity	0.7548	NPC95485
Intermediate Similarity	0.7548	NPC88065
Intermediate Similarity	0.7548	NPC89504
Intermediate Similarity	0.7546	NPC476579
Intermediate Similarity	0.7546	NPC8337
Intermediate Similarity	0.7546	NPC85747
Intermediate Similarity	0.7543	NPC298339
Intermediate Similarity	0.7531	NPC92541
Intermediate Similarity	0.7531	NPC219162
Intermediate Similarity	0.7531	NPC103379
Intermediate Similarity	0.7531	NPC477565
Intermediate Similarity	0.7527	NPC71124
Intermediate Similarity	0.7516	NPC118419
Intermediate Similarity	0.7515	NPC231198
Intermediate Similarity	0.7514	NPC308267
Intermediate Similarity	0.75	NPC130926
Intermediate Similarity	0.75	NPC138083
Intermediate Similarity	0.7486	NPC27887
Intermediate Similarity	0.7485	NPC216816
Intermediate Similarity	0.7485	NPC192768
Intermediate Similarity	0.7485	NPC88249
Intermediate Similarity	0.7485	NPC151895
Intermediate Similarity	0.7485	NPC241055
Intermediate Similarity	0.7485	NPC97221
Intermediate Similarity	0.7485	NPC220858
Intermediate Similarity	0.7484	NPC205178
Intermediate Similarity	0.7484	NPC73883
Intermediate Similarity	0.7484	NPC277042
Intermediate Similarity	0.7484	NPC136330
Intermediate Similarity	0.7484	NPC196609
Intermediate Similarity	0.7484	NPC255817
Intermediate Similarity	0.7484	NPC230698
Intermediate Similarity	0.7484	NPC251454
Intermediate Similarity	0.7471	NPC35680
Intermediate Similarity	0.747	NPC146288
Intermediate Similarity	0.747	NPC57512
Intermediate Similarity	0.7469	NPC130941
Intermediate Similarity	0.7468	NPC160692
Intermediate Similarity	0.7453	NPC473934
Intermediate Similarity	0.7443	NPC115906
Intermediate Similarity	0.7439	NPC81733
Intermediate Similarity	0.7439	NPC326316
Intermediate Similarity	0.7439	NPC476568
Intermediate Similarity	0.7436	NPC7018
Intermediate Similarity	0.7436	NPC301050
Intermediate Similarity	0.7436	NPC131204
Intermediate Similarity	0.7427	NPC284842
Intermediate Similarity	0.7423	NPC60538
Intermediate Similarity	0.7423	NPC207824
Intermediate Similarity	0.7421	NPC908
Intermediate Similarity	0.7421	NPC138438
Intermediate Similarity	0.7419	NPC167096
Intermediate Similarity	0.7418	NPC477258
Intermediate Similarity	0.741	NPC110416
Intermediate Similarity	0.741	NPC5238
Intermediate Similarity	0.741	NPC469817
Intermediate Similarity	0.741	NPC93593
Intermediate Similarity	0.741	NPC189266
Intermediate Similarity	0.741	NPC276588
Intermediate Similarity	0.741	NPC207757
Intermediate Similarity	0.741	NPC41178
Intermediate Similarity	0.741	NPC295691
Intermediate Similarity	0.741	NPC193949
Intermediate Similarity	0.741	NPC2413
Intermediate Similarity	0.741	NPC216459
Intermediate Similarity	0.741	NPC249797
Intermediate Similarity	0.741	NPC138487
Intermediate Similarity	0.741	NPC39701
Intermediate Similarity	0.741	NPC278799
Intermediate Similarity	0.741	NPC184026
Intermediate Similarity	0.741	NPC54379
Intermediate Similarity	0.741	NPC169742
Intermediate Similarity	0.741	NPC172765
Intermediate Similarity	0.741	NPC127674
Intermediate Similarity	0.741	NPC204828
Intermediate Similarity	0.7407	NPC253883
Intermediate Similarity	0.7407	NPC90844
Intermediate Similarity	0.7407	NPC144863
Intermediate Similarity	0.7407	NPC95075
Intermediate Similarity	0.7403	NPC318862
Intermediate Similarity	0.7401	NPC229234
Intermediate Similarity	0.7394	NPC210148
Intermediate Similarity	0.7394	NPC233029
Intermediate Similarity	0.7394	NPC476580
Intermediate Similarity	0.7391	NPC145304
Intermediate Similarity	0.7389	NPC253429
Intermediate Similarity	0.7383	NPC298486
Intermediate Similarity	0.7377	NPC24228
Intermediate Similarity	0.7374	NPC124626
Intermediate Similarity	0.7368	NPC474858
Intermediate Similarity	0.7362	NPC153644
Intermediate Similarity	0.736	NPC276120
Intermediate Similarity	0.7353	NPC475393
Intermediate Similarity	0.7338	NPC476570
Intermediate Similarity	0.7333	NPC64140
Intermediate Similarity	0.7333	NPC174122
Intermediate Similarity	0.7333	NPC277669
Intermediate Similarity	0.7333	NPC76213
Intermediate Similarity	0.733	NPC121400
Intermediate Similarity	0.7326	NPC207971
Intermediate Similarity	0.7321	NPC476572
Intermediate Similarity	0.7318	NPC214629
Intermediate Similarity	0.7317	NPC211296
Intermediate Similarity	0.731	NPC284183
Intermediate Similarity	0.731	NPC4138
Intermediate Similarity	0.731	NPC121275
Intermediate Similarity	0.7308	NPC254957
Intermediate Similarity	0.7305	NPC244112
Intermediate Similarity	0.7305	NPC325871
Intermediate Similarity	0.7305	NPC99659
Intermediate Similarity	0.7303	NPC301713
Intermediate Similarity	0.7297	NPC5374
Intermediate Similarity	0.7288	NPC220961
Intermediate Similarity	0.7287	NPC268077
Intermediate Similarity	0.7285	NPC30216
Intermediate Similarity	0.7278	NPC193528
Intermediate Similarity	0.7278	NPC234069
Intermediate Similarity	0.7273	NPC274026
Intermediate Similarity	0.7267	NPC240841
Intermediate Similarity	0.7267	NPC42549
Intermediate Similarity	0.7267	NPC268503
Intermediate Similarity	0.7267	NPC317272
Intermediate Similarity	0.7267	NPC250846
Intermediate Similarity	0.7267	NPC256012
Intermediate Similarity	0.7262	NPC31311
Intermediate Similarity	0.7262	NPC234392
Intermediate Similarity	0.7257	NPC329992
Intermediate Similarity	0.7255	NPC223807

Drug Structure

NPD7109 OpenBabel08211711362D 35 38 0 0 1 0 0 0 0 0999 V2000 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 4.1264 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 1.7818 -0.2686 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.6774 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 -0.8660 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1472 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -1.0056 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 1.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 3.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 29 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 25 1 0 0 0 0 15 22 2 0 0 0 0 15 26 1 0 0 0 0 16 23 2 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 21 19 1 6 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015679
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9869877
ChEBI
CAS Number

Drug Properties

Molecular Weight	482.28
ALogP	-0.5633
MLogP	3.77
XLogP	3.242
HDA	3
HBD	0
Rotatable Bonds	13
TPSA	60.47
RO5 Violation	0