NPASS drugs

Drug Information

Drug ID:	NPD7028
Drug Name:	Org-34517
Molecular Formula:	C28H30O4
Canonical SMILES:	CC#C[C@]1(O)CCC2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CCC21
Standard InCHI:	InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1
Standard InCHIKey:	DFELGYQKEOCHOA-RBXNTRDFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7028

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	257
0.1-0.2	1215
0.2-0.3	1847
0.3-0.4	4245
0.4-0.5	8076
0.5-0.6	4709
0.6-0.7	9306
0.7-0.8	1202
0.8-0.85	27
0.85-0.9	6
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	0.8926	NPC476336
High Similarity	0.8859	NPC189054
High Similarity	0.8784	NPC472564
High Similarity	0.8776	NPC323601
High Similarity	0.8571	NPC231719
High Similarity	0.8571	NPC52968
Intermediate Similarity	0.8442	NPC472567
Intermediate Similarity	0.8408	NPC476364
Intermediate Similarity	0.8389	NPC318575
Intermediate Similarity	0.8345	NPC477694
Intermediate Similarity	0.8345	NPC477705
Intermediate Similarity	0.8333	NPC163002
Intermediate Similarity	0.8313	NPC472565
Intermediate Similarity	0.8288	NPC477706
Intermediate Similarity	0.8264	NPC64948
Intermediate Similarity	0.8199	NPC475095
Intermediate Similarity	0.8188	NPC252343
Intermediate Similarity	0.817	NPC125134
Intermediate Similarity	0.817	NPC86455
Intermediate Similarity	0.817	NPC137920
Intermediate Similarity	0.8158	NPC28398
Intermediate Similarity	0.8153	NPC12854
Intermediate Similarity	0.8148	NPC476337
Intermediate Similarity	0.8146	NPC178290
Intermediate Similarity	0.8129	NPC472560
Intermediate Similarity	0.8095	NPC475197
Intermediate Similarity	0.8095	NPC473467
Intermediate Similarity	0.8012	NPC476363
Intermediate Similarity	0.8	NPC224884
Intermediate Similarity	0.8	NPC46880
Intermediate Similarity	0.8	NPC209085
Intermediate Similarity	0.8	NPC205392
Intermediate Similarity	0.8	NPC105942
Intermediate Similarity	0.7975	NPC68619
Intermediate Similarity	0.7962	NPC476338
Intermediate Similarity	0.7962	NPC476359
Intermediate Similarity	0.7949	NPC271607
Intermediate Similarity	0.7949	NPC280717
Intermediate Similarity	0.7933	NPC205915
Intermediate Similarity	0.7922	NPC218092
Intermediate Similarity	0.7922	NPC282291
Intermediate Similarity	0.7922	NPC162851
Intermediate Similarity	0.7922	NPC166137
Intermediate Similarity	0.7922	NPC246474
Intermediate Similarity	0.7917	NPC256167
Intermediate Similarity	0.7911	NPC40654
Intermediate Similarity	0.7911	NPC262804
Intermediate Similarity	0.7904	NPC476277
Intermediate Similarity	0.7891	NPC177167
Intermediate Similarity	0.7885	NPC15743
Intermediate Similarity	0.7877	NPC17348
Intermediate Similarity	0.7875	NPC473680
Intermediate Similarity	0.7875	NPC178048
Intermediate Similarity	0.7875	NPC475454
Intermediate Similarity	0.7875	NPC473579
Intermediate Similarity	0.7875	NPC475311
Intermediate Similarity	0.7871	NPC472410
Intermediate Similarity	0.7871	NPC104956
Intermediate Similarity	0.7867	NPC227002
Intermediate Similarity	0.7857	NPC470855
Intermediate Similarity	0.7848	NPC25496
Intermediate Similarity	0.7843	NPC166184
Intermediate Similarity	0.7836	NPC475244
Intermediate Similarity	0.7834	NPC327052
Intermediate Similarity	0.7834	NPC19862
Intermediate Similarity	0.7834	NPC235195
Intermediate Similarity	0.7831	NPC476244
Intermediate Similarity	0.7829	NPC299855
Intermediate Similarity	0.7829	NPC96194
Intermediate Similarity	0.7815	NPC327410
Intermediate Similarity	0.7806	NPC51681
Intermediate Similarity	0.7806	NPC29599
Intermediate Similarity	0.7806	NPC82336
Intermediate Similarity	0.7806	NPC78987
Intermediate Similarity	0.7791	NPC188962
Intermediate Similarity	0.7791	NPC202249
Intermediate Similarity	0.7791	NPC42871
Intermediate Similarity	0.7784	NPC100420
Intermediate Similarity	0.7784	NPC189704
Intermediate Similarity	0.7778	NPC230968
Intermediate Similarity	0.7778	NPC102260
Intermediate Similarity	0.7771	NPC327623
Intermediate Similarity	0.7764	NPC118033
Intermediate Similarity	0.7763	NPC110958
Intermediate Similarity	0.7763	NPC19890
Intermediate Similarity	0.7756	NPC52664
Intermediate Similarity	0.7751	NPC286809
Intermediate Similarity	0.775	NPC292206
Intermediate Similarity	0.775	NPC474556
Intermediate Similarity	0.775	NPC127827
Intermediate Similarity	0.7748	NPC239302
Intermediate Similarity	0.774	NPC475121
Intermediate Similarity	0.774	NPC476067
Intermediate Similarity	0.774	NPC249788
Intermediate Similarity	0.773	NPC305710
Intermediate Similarity	0.7727	NPC471152
Intermediate Similarity	0.7724	NPC301641
Intermediate Similarity	0.7724	NPC80241
Intermediate Similarity	0.7716	NPC475579
Intermediate Similarity	0.7716	NPC476335
Intermediate Similarity	0.7716	NPC473773
Intermediate Similarity	0.7712	NPC89504
Intermediate Similarity	0.7712	NPC88065
Intermediate Similarity	0.7712	NPC95485
Intermediate Similarity	0.7708	NPC344161
Intermediate Similarity	0.7707	NPC192597
Intermediate Similarity	0.7707	NPC176030
Intermediate Similarity	0.7707	NPC169214
Intermediate Similarity	0.7707	NPC229218
Intermediate Similarity	0.7707	NPC141817
Intermediate Similarity	0.7703	NPC213711
Intermediate Similarity	0.7703	NPC84076
Intermediate Similarity	0.7703	NPC303680
Intermediate Similarity	0.7703	NPC40352
Intermediate Similarity	0.7703	NPC90128
Intermediate Similarity	0.7703	NPC274356
Intermediate Similarity	0.7702	NPC37220
Intermediate Similarity	0.7702	NPC475170
Intermediate Similarity	0.7702	NPC475722
Intermediate Similarity	0.7702	NPC237441
Intermediate Similarity	0.7688	NPC96930
Intermediate Similarity	0.7688	NPC32017
Intermediate Similarity	0.7677	NPC76032
Intermediate Similarity	0.7677	NPC132723
Intermediate Similarity	0.7673	NPC476362
Intermediate Similarity	0.7667	NPC304622
Intermediate Similarity	0.7662	NPC90431
Intermediate Similarity	0.7654	NPC475718
Intermediate Similarity	0.7651	NPC179914
Intermediate Similarity	0.7651	NPC123228
Intermediate Similarity	0.7651	NPC123722
Intermediate Similarity	0.7651	NPC5018
Intermediate Similarity	0.7651	NPC223807
Intermediate Similarity	0.7651	NPC276466
Intermediate Similarity	0.7651	NPC151167
Intermediate Similarity	0.7647	NPC5310
Intermediate Similarity	0.7647	NPC176814
Intermediate Similarity	0.7647	NPC68779
Intermediate Similarity	0.7647	NPC4982
Intermediate Similarity	0.7647	NPC37065
Intermediate Similarity	0.7647	NPC300776
Intermediate Similarity	0.764	NPC253591
Intermediate Similarity	0.764	NPC298647
Intermediate Similarity	0.764	NPC273358
Intermediate Similarity	0.7635	NPC53305
Intermediate Similarity	0.7635	NPC257589
Intermediate Similarity	0.7632	NPC321502
Intermediate Similarity	0.7628	NPC275150
Intermediate Similarity	0.7628	NPC278076
Intermediate Similarity	0.7625	NPC304687
Intermediate Similarity	0.7625	NPC101755
Intermediate Similarity	0.7625	NPC65574
Intermediate Similarity	0.7625	NPC80230
Intermediate Similarity	0.7625	NPC104024
Intermediate Similarity	0.7622	NPC103197
Intermediate Similarity	0.7622	NPC30009
Intermediate Similarity	0.7616	NPC172673
Intermediate Similarity	0.7611	NPC475299
Intermediate Similarity	0.761	NPC229787
Intermediate Similarity	0.7602	NPC21956
Intermediate Similarity	0.7598	NPC230670
Intermediate Similarity	0.7598	NPC71385
Intermediate Similarity	0.7593	NPC470618
Intermediate Similarity	0.7593	NPC470619
Intermediate Similarity	0.7593	NPC177830
Intermediate Similarity	0.7593	NPC145527
Intermediate Similarity	0.7593	NPC208785
Intermediate Similarity	0.759	NPC268602
Intermediate Similarity	0.7586	NPC469397
Intermediate Similarity	0.7584	NPC127937
Intermediate Similarity	0.7584	NPC179777
Intermediate Similarity	0.7584	NPC92207
Intermediate Similarity	0.7578	NPC181464
Intermediate Similarity	0.7578	NPC304821
Intermediate Similarity	0.7572	NPC195972
Intermediate Similarity	0.7568	NPC75432
Intermediate Similarity	0.7562	NPC225351
Intermediate Similarity	0.7562	NPC3982
Intermediate Similarity	0.7562	NPC66894
Intermediate Similarity	0.7562	NPC8102
Intermediate Similarity	0.7561	NPC245948
Intermediate Similarity	0.7556	NPC112708
Intermediate Similarity	0.7551	NPC30462
Intermediate Similarity	0.755	NPC476748
Intermediate Similarity	0.7548	NPC194847
Intermediate Similarity	0.7548	NPC476699
Intermediate Similarity	0.7548	NPC21797
Intermediate Similarity	0.7547	NPC473575
Intermediate Similarity	0.7544	NPC471859
Intermediate Similarity	0.7544	NPC471860
Intermediate Similarity	0.7533	NPC100129
Intermediate Similarity	0.7533	NPC286683
Intermediate Similarity	0.7532	NPC210354
Intermediate Similarity	0.7532	NPC176586
Intermediate Similarity	0.7531	NPC145569
Intermediate Similarity	0.7531	NPC216223
Intermediate Similarity	0.7531	NPC262455
Intermediate Similarity	0.7531	NPC24193
Intermediate Similarity	0.7531	NPC177476
Intermediate Similarity	0.753	NPC237946

Drug Structure

NPD7028 OpenBabel08211711352D 33 38 0 0 1 0 0 0 0 0999 V2000 -1.4558 2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 -1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -2.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -1.9591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5466 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8492 -1.4693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3536 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -0.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9597 -3.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 27 1 0 0 0 0 3 11 3 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 19 29 2 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 18 1 6 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 27 28 1 1 0 0 0 28 11 1 1 0 0 0 28 30 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002251
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9824013
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.21
ALogP	1.4831
MLogP	4.1
XLogP	4.141
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	55.76
RO5 Violation	0