NPASS drugs

Drug Information

Drug ID:	NPD6662
Drug Name:
Molecular Formula:	C26H36N2O5
Canonical SMILES:	COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
Standard InCHI:	InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
Standard InCHIKey:	KEDQCFRVSHYKLR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6662

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	180
0.1-0.2	1070
0.2-0.3	3204
0.3-0.4	9618
0.4-0.5	2801
0.5-0.6	8618
0.6-0.7	5018
0.7-0.8	375
0.8-0.85	6
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	0.8312	NPC119669
Intermediate Similarity	0.8125	NPC153631
Intermediate Similarity	0.8108	NPC167944
Intermediate Similarity	0.8108	NPC42793
Intermediate Similarity	0.8108	NPC231884
Intermediate Similarity	0.8054	NPC225745
Intermediate Similarity	0.7975	NPC470708
Intermediate Similarity	0.795	NPC135006
Intermediate Similarity	0.7933	NPC194359
Intermediate Similarity	0.7933	NPC28641
Intermediate Similarity	0.7931	NPC172403
Intermediate Similarity	0.7919	NPC180647
Intermediate Similarity	0.7911	NPC58661
Intermediate Similarity	0.7895	NPC474915
Intermediate Similarity	0.7895	NPC328750
Intermediate Similarity	0.7895	NPC213206
Intermediate Similarity	0.7895	NPC188163
Intermediate Similarity	0.7857	NPC222524
Intermediate Similarity	0.7831	NPC164608
Intermediate Similarity	0.7829	NPC314682
Intermediate Similarity	0.7823	NPC160193
Intermediate Similarity	0.78	NPC11147
Intermediate Similarity	0.7785	NPC266425
Intermediate Similarity	0.7785	NPC478189
Intermediate Similarity	0.7784	NPC303581
Intermediate Similarity	0.7784	NPC67978
Intermediate Similarity	0.7778	NPC323204
Intermediate Similarity	0.7771	NPC86469
Intermediate Similarity	0.7722	NPC470088
Intermediate Similarity	0.7692	NPC308267
Intermediate Similarity	0.7679	NPC227683
Intermediate Similarity	0.7677	NPC476567
Intermediate Similarity	0.7677	NPC136860
Intermediate Similarity	0.7677	NPC128019
Intermediate Similarity	0.7665	NPC473748
Intermediate Similarity	0.7647	NPC231572
Intermediate Similarity	0.7647	NPC32064
Intermediate Similarity	0.7643	NPC473934
Intermediate Similarity	0.763	NPC116007
Intermediate Similarity	0.7622	NPC475780
Intermediate Similarity	0.7613	NPC908
Intermediate Similarity	0.7613	NPC138438
Intermediate Similarity	0.7605	NPC284842
Intermediate Similarity	0.76	NPC118419
Intermediate Similarity	0.76	NPC318862
Intermediate Similarity	0.7595	NPC476144
Intermediate Similarity	0.7595	NPC106295
Intermediate Similarity	0.7595	NPC16107
Intermediate Similarity	0.7595	NPC51957
Intermediate Similarity	0.7595	NPC210437
Intermediate Similarity	0.7593	NPC169742
Intermediate Similarity	0.7586	NPC298486
Intermediate Similarity	0.7582	NPC252107
Intermediate Similarity	0.7582	NPC220923
Intermediate Similarity	0.758	NPC185838
Intermediate Similarity	0.758	NPC469978
Intermediate Similarity	0.7572	NPC138083
Intermediate Similarity	0.7572	NPC102760
Intermediate Similarity	0.7547	NPC147390
Intermediate Similarity	0.7547	NPC476571
Intermediate Similarity	0.7547	NPC24233
Intermediate Similarity	0.7547	NPC428
Intermediate Similarity	0.7547	NPC246587
Intermediate Similarity	0.7547	NPC135538
Intermediate Similarity	0.7547	NPC153644
Intermediate Similarity	0.7547	NPC475959
Intermediate Similarity	0.7547	NPC7467
Intermediate Similarity	0.7543	NPC477259
Intermediate Similarity	0.7543	NPC169387
Intermediate Similarity	0.7533	NPC476570
Intermediate Similarity	0.7516	NPC89504
Intermediate Similarity	0.7516	NPC95485
Intermediate Similarity	0.7516	NPC99078
Intermediate Similarity	0.7516	NPC88065
Intermediate Similarity	0.75	NPC301713
Intermediate Similarity	0.75	NPC208890
Intermediate Similarity	0.75	NPC121400
Intermediate Similarity	0.7484	NPC321505
Intermediate Similarity	0.7484	NPC191376
Intermediate Similarity	0.7484	NPC476151
Intermediate Similarity	0.7484	NPC179825
Intermediate Similarity	0.7483	NPC30216
Intermediate Similarity	0.7468	NPC145304
Intermediate Similarity	0.7468	NPC470707
Intermediate Similarity	0.7451	NPC196609
Intermediate Similarity	0.7451	NPC230698
Intermediate Similarity	0.7451	NPC251454
Intermediate Similarity	0.7451	NPC73883
Intermediate Similarity	0.7451	NPC205178
Intermediate Similarity	0.7451	NPC136330
Intermediate Similarity	0.7451	NPC277042
Intermediate Similarity	0.7451	NPC255817
Intermediate Similarity	0.7439	NPC25084
Intermediate Similarity	0.7439	NPC247639
Intermediate Similarity	0.7434	NPC160692
Intermediate Similarity	0.7429	NPC276120
Intermediate Similarity	0.7429	NPC83511
Intermediate Similarity	0.7425	NPC476569
Intermediate Similarity	0.7421	NPC290404
Intermediate Similarity	0.7407	NPC8337
Intermediate Similarity	0.7407	NPC85747
Intermediate Similarity	0.7407	NPC476579
Intermediate Similarity	0.7403	NPC301050
Intermediate Similarity	0.7403	NPC145446
Intermediate Similarity	0.7403	NPC7018
Intermediate Similarity	0.7403	NPC137172
Intermediate Similarity	0.7403	NPC131204
Intermediate Similarity	0.7401	NPC64140
Intermediate Similarity	0.7401	NPC174122
Intermediate Similarity	0.7391	NPC103379
Intermediate Similarity	0.7391	NPC219162
Intermediate Similarity	0.7391	NPC477565
Intermediate Similarity	0.7391	NPC211296
Intermediate Similarity	0.7391	NPC469540
Intermediate Similarity	0.7391	NPC92541
Intermediate Similarity	0.7391	NPC469539
Intermediate Similarity	0.7389	NPC470646
Intermediate Similarity	0.7386	NPC167096
Intermediate Similarity	0.7383	NPC218323
Intermediate Similarity	0.7381	NPC231198
Intermediate Similarity	0.7378	NPC187022
Intermediate Similarity	0.7378	NPC80129
Intermediate Similarity	0.7372	NPC470962
Intermediate Similarity	0.7368	NPC214869
Intermediate Similarity	0.7358	NPC130926
Intermediate Similarity	0.7356	NPC27887
Intermediate Similarity	0.7355	NPC113236
Intermediate Similarity	0.7355	NPC95366
Intermediate Similarity	0.7355	NPC193528
Intermediate Similarity	0.7355	NPC248505
Intermediate Similarity	0.7355	NPC214036
Intermediate Similarity	0.7355	NPC471182
Intermediate Similarity	0.7355	NPC253429
Intermediate Similarity	0.7353	NPC241055
Intermediate Similarity	0.7346	NPC151895
Intermediate Similarity	0.7346	NPC220858
Intermediate Similarity	0.7346	NPC192768
Intermediate Similarity	0.7346	NPC97221
Intermediate Similarity	0.7346	NPC88249
Intermediate Similarity	0.7345	NPC234069
Intermediate Similarity	0.7345	NPC124626
Intermediate Similarity	0.7341	NPC35680
Intermediate Similarity	0.7338	NPC96406
Intermediate Similarity	0.7333	NPC57512
Intermediate Similarity	0.7333	NPC223807
Intermediate Similarity	0.7329	NPC130941
Intermediate Similarity	0.7317	NPC475557
Intermediate Similarity	0.7315	NPC257589
Intermediate Similarity	0.7315	NPC53305
Intermediate Similarity	0.7314	NPC298339
Intermediate Similarity	0.7308	NPC71124
Intermediate Similarity	0.7308	NPC210086
Intermediate Similarity	0.7303	NPC114102
Intermediate Similarity	0.7303	NPC29531
Intermediate Similarity	0.7301	NPC326316
Intermediate Similarity	0.7301	NPC476568
Intermediate Similarity	0.7301	NPC81733
Intermediate Similarity	0.7293	NPC477258
Intermediate Similarity	0.7292	NPC120075
Intermediate Similarity	0.7289	NPC129603
Intermediate Similarity	0.7288	NPC18306
Intermediate Similarity	0.7285	NPC283079
Intermediate Similarity	0.7284	NPC60538
Intermediate Similarity	0.7284	NPC207824
Intermediate Similarity	0.7283	NPC207721
Intermediate Similarity	0.7273	NPC295691
Intermediate Similarity	0.7273	NPC39701
Intermediate Similarity	0.7273	NPC45783
Intermediate Similarity	0.7273	NPC103947
Intermediate Similarity	0.7273	NPC159150
Intermediate Similarity	0.7273	NPC41178
Intermediate Similarity	0.7273	NPC189266
Intermediate Similarity	0.7273	NPC328419
Intermediate Similarity	0.7273	NPC184026
Intermediate Similarity	0.7273	NPC172765
Intermediate Similarity	0.7273	NPC193673
Intermediate Similarity	0.7273	NPC469817
Intermediate Similarity	0.7273	NPC278799
Intermediate Similarity	0.7273	NPC207757
Intermediate Similarity	0.7273	NPC93593
Intermediate Similarity	0.7273	NPC138487
Intermediate Similarity	0.7273	NPC193949
Intermediate Similarity	0.7273	NPC110416
Intermediate Similarity	0.7273	NPC2413
Intermediate Similarity	0.7273	NPC249797
Intermediate Similarity	0.7273	NPC127674
Intermediate Similarity	0.7273	NPC5238
Intermediate Similarity	0.7273	NPC204828
Intermediate Similarity	0.7273	NPC94280
Intermediate Similarity	0.7273	NPC276588
Intermediate Similarity	0.7273	NPC54379
Intermediate Similarity	0.7273	NPC216459
Intermediate Similarity	0.7267	NPC127937
Intermediate Similarity	0.7267	NPC92207
Intermediate Similarity	0.7267	NPC90128
Intermediate Similarity	0.7267	NPC95075
Intermediate Similarity	0.7267	NPC253883
Intermediate Similarity	0.7267	NPC303680
Intermediate Similarity	0.7267	NPC90844
Intermediate Similarity	0.7267	NPC84076

Drug Structure

NPD6662 OpenBabel08211710072D 33 35 0 0 0 0 0 0 0 0999 V2000 2.5981 -2.5000 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -3.2604 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 -1.7818 0.2686 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 0.8660 0.5000 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 -0.8262 0.5633 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 -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 5.1962 -1.0000 0.0000 C 0 0 0 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 -0.0000 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 -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 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 1.0056 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 27 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 31 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 28 1 0 0 0 0 26 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011769
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65637
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.26
ALogP	-0.4221
MLogP	3.55
XLogP	2.862
HDA	3
HBD	0
Rotatable Bonds	16
TPSA	60.47
RO5 Violation	1