NPASS drugs

Drug Information

Drug ID:	NPD6090
Drug Name:	JTH-601
Molecular Formula:	C24H35NO4
Canonical SMILES:	COc1c(CN(CCOc2cc(C)c(cc2C(C)C)O)C)c(C)c(c(c1C)C)O
Standard InCHI:	InChI=1S/C24H35NO4/c1-14(2)19-12-21(26)15(3)11-22(19)29-10-9-25(7)13-20-18(6)23(27)16(4)17(5)24(20)28-8/h11-12,14,26-27H,9-10,13H2,1-8H3
Standard InCHIKey:	VXLRYJNESHCVDX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6090

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	161
0.1-0.2	1074
0.2-0.3	2857
0.3-0.4	9146
0.4-0.5	3672
0.5-0.6	8888
0.6-0.7	4612
0.7-0.8	480
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
Intermediate Similarity	0.7943	NPC168707
Intermediate Similarity	0.7943	NPC48623
Intermediate Similarity	0.7872	NPC45663
Intermediate Similarity	0.7871	NPC476151
Intermediate Similarity	0.784	NPC79402
Intermediate Similarity	0.784	NPC80759
Intermediate Similarity	0.784	NPC60186
Intermediate Similarity	0.7826	NPC221864
Intermediate Similarity	0.7812	NPC29647
Intermediate Similarity	0.7778	NPC205255
Intermediate Similarity	0.7778	NPC235143
Intermediate Similarity	0.7778	NPC271388
Intermediate Similarity	0.7778	NPC61685
Intermediate Similarity	0.7778	NPC119649
Intermediate Similarity	0.7778	NPC230956
Intermediate Similarity	0.7771	NPC477565
Intermediate Similarity	0.7771	NPC103379
Intermediate Similarity	0.7746	NPC129176
Intermediate Similarity	0.7744	NPC134858
Intermediate Similarity	0.7708	NPC261992
Intermediate Similarity	0.7697	NPC195392
Intermediate Similarity	0.7683	NPC233650
Intermediate Similarity	0.7679	NPC190783
Intermediate Similarity	0.7679	NPC232386
Intermediate Similarity	0.7679	NPC152680
Intermediate Similarity	0.7676	NPC474131
Intermediate Similarity	0.766	NPC139047
Intermediate Similarity	0.7654	NPC79328
Intermediate Similarity	0.7651	NPC210140
Intermediate Similarity	0.764	NPC204828
Intermediate Similarity	0.764	NPC110416
Intermediate Similarity	0.764	NPC469817
Intermediate Similarity	0.764	NPC2413
Intermediate Similarity	0.764	NPC5238
Intermediate Similarity	0.764	NPC276588
Intermediate Similarity	0.764	NPC295691
Intermediate Similarity	0.764	NPC193949
Intermediate Similarity	0.764	NPC207757
Intermediate Similarity	0.764	NPC249797
Intermediate Similarity	0.764	NPC39701
Intermediate Similarity	0.764	NPC54379
Intermediate Similarity	0.764	NPC278799
Intermediate Similarity	0.764	NPC184026
Intermediate Similarity	0.764	NPC189266
Intermediate Similarity	0.764	NPC172765
Intermediate Similarity	0.764	NPC127674
Intermediate Similarity	0.7639	NPC188997
Intermediate Similarity	0.7636	NPC169743
Intermediate Similarity	0.7628	NPC185838
Intermediate Similarity	0.7625	NPC26601
Intermediate Similarity	0.7606	NPC32152
Intermediate Similarity	0.7595	NPC428
Intermediate Similarity	0.7595	NPC476571
Intermediate Similarity	0.7595	NPC246587
Intermediate Similarity	0.7595	NPC135538
Intermediate Similarity	0.7595	NPC147390
Intermediate Similarity	0.7595	NPC24233
Intermediate Similarity	0.7589	NPC187993
Intermediate Similarity	0.7589	NPC238176
Intermediate Similarity	0.7576	NPC324144
Intermediate Similarity	0.7576	NPC1229
Intermediate Similarity	0.7561	NPC27410
Intermediate Similarity	0.7561	NPC166014
Intermediate Similarity	0.7552	NPC321133
Intermediate Similarity	0.7552	NPC232295
Intermediate Similarity	0.7545	NPC12053
Intermediate Similarity	0.7545	NPC145832
Intermediate Similarity	0.7545	NPC150879
Intermediate Similarity	0.7545	NPC81218
Intermediate Similarity	0.7545	NPC158376
Intermediate Similarity	0.7545	NPC474931
Intermediate Similarity	0.7545	NPC306555
Intermediate Similarity	0.7545	NPC117188
Intermediate Similarity	0.7545	NPC205421
Intermediate Similarity	0.7532	NPC321505
Intermediate Similarity	0.7532	NPC179825
Intermediate Similarity	0.7532	NPC191376
Intermediate Similarity	0.7531	NPC123323
Intermediate Similarity	0.753	NPC306843
Intermediate Similarity	0.753	NPC477563
Intermediate Similarity	0.753	NPC13504
Intermediate Similarity	0.753	NPC136508
Intermediate Similarity	0.753	NPC96603
Intermediate Similarity	0.753	NPC253043
Intermediate Similarity	0.753	NPC78222
Intermediate Similarity	0.753	NPC209377
Intermediate Similarity	0.753	NPC212794
Intermediate Similarity	0.753	NPC196447
Intermediate Similarity	0.7518	NPC236070
Intermediate Similarity	0.7518	NPC126759
Intermediate Similarity	0.7518	NPC242580
Intermediate Similarity	0.7518	NPC69539
Intermediate Similarity	0.7517	NPC204535
Intermediate Similarity	0.7517	NPC471315
Intermediate Similarity	0.7517	NPC46586
Intermediate Similarity	0.7517	NPC471314
Intermediate Similarity	0.7516	NPC318591
Intermediate Similarity	0.7516	NPC231163
Intermediate Similarity	0.75	NPC83198
Intermediate Similarity	0.75	NPC97221
Intermediate Similarity	0.75	NPC212559
Intermediate Similarity	0.75	NPC277798
Intermediate Similarity	0.75	NPC192768
Intermediate Similarity	0.75	NPC204908
Intermediate Similarity	0.75	NPC220858
Intermediate Similarity	0.75	NPC151895
Intermediate Similarity	0.75	NPC88249
Intermediate Similarity	0.75	NPC100108
Intermediate Similarity	0.7485	NPC186063
Intermediate Similarity	0.7485	NPC56887
Intermediate Similarity	0.7485	NPC193853
Intermediate Similarity	0.7485	NPC223077
Intermediate Similarity	0.7484	NPC7467
Intermediate Similarity	0.7483	NPC27578
Intermediate Similarity	0.7483	NPC289624
Intermediate Similarity	0.7469	NPC2295
Intermediate Similarity	0.7469	NPC477564
Intermediate Similarity	0.7469	NPC475557
Intermediate Similarity	0.7466	NPC474130
Intermediate Similarity	0.7455	NPC18402
Intermediate Similarity	0.7451	NPC131204
Intermediate Similarity	0.7451	NPC301050
Intermediate Similarity	0.7447	NPC283169
Intermediate Similarity	0.7439	NPC315707
Intermediate Similarity	0.7439	NPC65490
Intermediate Similarity	0.7439	NPC40389
Intermediate Similarity	0.7439	NPC148014
Intermediate Similarity	0.7439	NPC129603
Intermediate Similarity	0.7439	NPC78359
Intermediate Similarity	0.7434	NPC211352
Intermediate Similarity	0.7429	NPC302245
Intermediate Similarity	0.7429	NPC16357
Intermediate Similarity	0.7429	NPC95426
Intermediate Similarity	0.7421	NPC106295
Intermediate Similarity	0.7421	NPC210437
Intermediate Similarity	0.7421	NPC16107
Intermediate Similarity	0.7421	NPC51957
Intermediate Similarity	0.7421	NPC476144
Intermediate Similarity	0.7417	NPC153019
Intermediate Similarity	0.7415	NPC248557
Intermediate Similarity	0.7407	NPC275027
Intermediate Similarity	0.7394	NPC92191
Intermediate Similarity	0.7394	NPC59028
Intermediate Similarity	0.7386	NPC65312
Intermediate Similarity	0.7386	NPC116465
Intermediate Similarity	0.7386	NPC139783
Intermediate Similarity	0.7386	NPC212237
Intermediate Similarity	0.7384	NPC241704
Intermediate Similarity	0.7381	NPC256012
Intermediate Similarity	0.7381	NPC250846
Intermediate Similarity	0.7381	NPC317272
Intermediate Similarity	0.7381	NPC268503
Intermediate Similarity	0.7381	NPC240841
Intermediate Similarity	0.7381	NPC42549
Intermediate Similarity	0.7372	NPC470925
Intermediate Similarity	0.7372	NPC328750
Intermediate Similarity	0.7372	NPC474915
Intermediate Similarity	0.7372	NPC188163
Intermediate Similarity	0.7372	NPC213206
Intermediate Similarity	0.7371	NPC156576
Intermediate Similarity	0.7368	NPC85595
Intermediate Similarity	0.7368	NPC2314
Intermediate Similarity	0.7361	NPC471449
Intermediate Similarity	0.7361	NPC51341
Intermediate Similarity	0.7356	NPC230276
Intermediate Similarity	0.7351	NPC325003
Intermediate Similarity	0.7351	NPC196193
Intermediate Similarity	0.7349	NPC205167
Intermediate Similarity	0.7346	NPC81733
Intermediate Similarity	0.7346	NPC326316
Intermediate Similarity	0.7346	NPC52475
Intermediate Similarity	0.7345	NPC275680
Intermediate Similarity	0.7345	NPC22115
Intermediate Similarity	0.7337	NPC298979
Intermediate Similarity	0.7333	NPC47288
Intermediate Similarity	0.7333	NPC81261
Intermediate Similarity	0.7333	NPC176590
Intermediate Similarity	0.7333	NPC476572
Intermediate Similarity	0.7329	NPC207824
Intermediate Similarity	0.7329	NPC60538
Intermediate Similarity	0.7324	NPC473718
Intermediate Similarity	0.7321	NPC276944
Intermediate Similarity	0.7321	NPC232514
Intermediate Similarity	0.7321	NPC24465
Intermediate Similarity	0.7321	NPC238530
Intermediate Similarity	0.7317	NPC325871
Intermediate Similarity	0.7317	NPC99659
Intermediate Similarity	0.7314	NPC248642
Intermediate Similarity	0.7312	NPC144863
Intermediate Similarity	0.7312	NPC253883
Intermediate Similarity	0.7312	NPC90844
Intermediate Similarity	0.7312	NPC95075
Intermediate Similarity	0.731	NPC53596
Intermediate Similarity	0.731	NPC471308
Intermediate Similarity	0.731	NPC17388
Intermediate Similarity	0.731	NPC239775
Intermediate Similarity	0.731	NPC160120
Intermediate Similarity	0.731	NPC289330
Intermediate Similarity	0.7308	NPC212850
Intermediate Similarity	0.7308	NPC189724

Drug Structure

NPD6090 OpenBabel08211708292D 31 32 0 0 0 0 0 0 0 0999 V2000 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 7.7942 -1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 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 0.8660 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 3.4641 -1.0000 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 6.0622 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 4.3301 0.5000 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 -1.7321 -0.0000 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 -0.8660 -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 0.0000 -1.0000 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 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 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 -2.5981 -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 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 25 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002559
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.26
ALogP	2.1647
MLogP	3.55
XLogP	3.747
HDA	1
HBD	2
Rotatable Bonds	18
TPSA	62.16
RO5 Violation	0