NPASS drugs

Drug Information

Drug ID:	NPD6055
Drug Name:
Molecular Formula:	C24H32O8S
Canonical SMILES:	CCCOc1c(OC)cc(cc1S(=O)(=O)C)[C@@H]1CC[C@H](O1)c1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C24H32O8S/c1-7-10-31-24-21(29-4)13-16(14-22(24)33(6,25)26)18-9-8-17(32-18)15-11-19(27-2)23(30-5)20(12-15)28-3/h11-14,17-18H,7-10H2,1-6H3/t17-,18-/m0/s1
Standard InCHIKey:	NZWPFJNQOZFEDT-ROUUACIJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6055

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	402
0.1-0.2	1493
0.2-0.3	4463
0.3-0.4	9893
0.4-0.5	2886
0.5-0.6	5894
0.6-0.7	4951
0.7-0.8	897
0.8-0.85	11
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	0.8125	NPC186845
Intermediate Similarity	0.8125	NPC88297
Intermediate Similarity	0.8125	NPC9891
Intermediate Similarity	0.8125	NPC186595
Intermediate Similarity	0.8075	NPC46067
Intermediate Similarity	0.8014	NPC54321
Intermediate Similarity	0.8014	NPC281864
Intermediate Similarity	0.8014	NPC328682
Intermediate Similarity	0.8	NPC285725
Intermediate Similarity	0.8	NPC50683
Intermediate Similarity	0.8	NPC112571
Intermediate Similarity	0.7972	NPC261661
Intermediate Similarity	0.7945	NPC473092
Intermediate Similarity	0.7945	NPC8050
Intermediate Similarity	0.7945	NPC473093
Intermediate Similarity	0.7905	NPC470624
Intermediate Similarity	0.7905	NPC237169
Intermediate Similarity	0.7905	NPC469612
Intermediate Similarity	0.7905	NPC307042
Intermediate Similarity	0.7905	NPC79184
Intermediate Similarity	0.7905	NPC469614
Intermediate Similarity	0.7891	NPC82862
Intermediate Similarity	0.7891	NPC31707
Intermediate Similarity	0.7891	NPC222127
Intermediate Similarity	0.7852	NPC469613
Intermediate Similarity	0.7852	NPC30043
Intermediate Similarity	0.7852	NPC469625
Intermediate Similarity	0.7832	NPC472596
Intermediate Similarity	0.7815	NPC474478
Intermediate Similarity	0.777	NPC210674
Intermediate Similarity	0.7748	NPC1474
Intermediate Similarity	0.7733	NPC309787
Intermediate Similarity	0.7718	NPC285339
Intermediate Similarity	0.7718	NPC222004
Intermediate Similarity	0.7718	NPC202582
Intermediate Similarity	0.7718	NPC218856
Intermediate Similarity	0.7718	NPC3439
Intermediate Similarity	0.7718	NPC210623
Intermediate Similarity	0.7718	NPC226788
Intermediate Similarity	0.7718	NPC273295
Intermediate Similarity	0.7718	NPC190629
Intermediate Similarity	0.7718	NPC470258
Intermediate Similarity	0.7712	NPC78047
Intermediate Similarity	0.7703	NPC474119
Intermediate Similarity	0.7697	NPC326095
Intermediate Similarity	0.7697	NPC309744
Intermediate Similarity	0.7697	NPC244983
Intermediate Similarity	0.7692	NPC254625
Intermediate Similarity	0.7692	NPC475961
Intermediate Similarity	0.7682	NPC65183
Intermediate Similarity	0.7682	NPC16208
Intermediate Similarity	0.7682	NPC160991
Intermediate Similarity	0.7682	NPC72046
Intermediate Similarity	0.7682	NPC7903
Intermediate Similarity	0.7682	NPC35932
Intermediate Similarity	0.7682	NPC475856
Intermediate Similarity	0.7682	NPC184447
Intermediate Similarity	0.7682	NPC175067
Intermediate Similarity	0.7682	NPC261812
Intermediate Similarity	0.7682	NPC204215
Intermediate Similarity	0.7682	NPC470752
Intermediate Similarity	0.7667	NPC476399
Intermediate Similarity	0.7662	NPC477938
Intermediate Similarity	0.7655	NPC216929
Intermediate Similarity	0.7655	NPC172676
Intermediate Similarity	0.7655	NPC477886
Intermediate Similarity	0.7655	NPC65933
Intermediate Similarity	0.7655	NPC312713
Intermediate Similarity	0.7655	NPC57268
Intermediate Similarity	0.7655	NPC126935
Intermediate Similarity	0.7647	NPC236522
Intermediate Similarity	0.7647	NPC49235
Intermediate Similarity	0.7647	NPC148893
Intermediate Similarity	0.7647	NPC24490
Intermediate Similarity	0.7647	NPC34103
Intermediate Similarity	0.7647	NPC25333
Intermediate Similarity	0.7647	NPC311430
Intermediate Similarity	0.7647	NPC141765
Intermediate Similarity	0.7647	NPC224941
Intermediate Similarity	0.7647	NPC165155
Intermediate Similarity	0.7632	NPC136750
Intermediate Similarity	0.7632	NPC266848
Intermediate Similarity	0.7632	NPC158331
Intermediate Similarity	0.7632	NPC263064
Intermediate Similarity	0.7628	NPC311530
Intermediate Similarity	0.7619	NPC34902
Intermediate Similarity	0.7619	NPC121783
Intermediate Similarity	0.7619	NPC18449
Intermediate Similarity	0.7616	NPC141493
Intermediate Similarity	0.7616	NPC472597
Intermediate Similarity	0.7616	NPC473412
Intermediate Similarity	0.7616	NPC184928
Intermediate Similarity	0.7616	NPC470096
Intermediate Similarity	0.7616	NPC470095
Intermediate Similarity	0.7616	NPC469698
Intermediate Similarity	0.7597	NPC121651
Intermediate Similarity	0.7597	NPC143895
Intermediate Similarity	0.7597	NPC471719
Intermediate Similarity	0.7597	NPC172818
Intermediate Similarity	0.7597	NPC25695
Intermediate Similarity	0.7595	NPC114119
Intermediate Similarity	0.7595	NPC471415
Intermediate Similarity	0.7595	NPC470097
Intermediate Similarity	0.7584	NPC242032
Intermediate Similarity	0.7584	NPC98745
Intermediate Similarity	0.7582	NPC287745
Intermediate Similarity	0.7582	NPC170694
Intermediate Similarity	0.7582	NPC31530
Intermediate Similarity	0.7582	NPC310854
Intermediate Similarity	0.7564	NPC160283
Intermediate Similarity	0.7564	NPC226547
Intermediate Similarity	0.7564	NPC291101
Intermediate Similarity	0.7564	NPC27495
Intermediate Similarity	0.7564	NPC309124
Intermediate Similarity	0.7564	NPC254759
Intermediate Similarity	0.7564	NPC184797
Intermediate Similarity	0.7564	NPC266197
Intermediate Similarity	0.755	NPC472338
Intermediate Similarity	0.7547	NPC181615
Intermediate Similarity	0.7532	NPC134968
Intermediate Similarity	0.7532	NPC94750
Intermediate Similarity	0.7532	NPC234333
Intermediate Similarity	0.7532	NPC126409
Intermediate Similarity	0.7532	NPC61946
Intermediate Similarity	0.7532	NPC470356
Intermediate Similarity	0.7532	NPC112246
Intermediate Similarity	0.7532	NPC260898
Intermediate Similarity	0.7532	NPC474206
Intermediate Similarity	0.7532	NPC189474
Intermediate Similarity	0.7532	NPC99572
Intermediate Similarity	0.7532	NPC47398
Intermediate Similarity	0.7532	NPC112939
Intermediate Similarity	0.7532	NPC121812
Intermediate Similarity	0.7517	NPC206882
Intermediate Similarity	0.7517	NPC181361
Intermediate Similarity	0.7516	NPC263261
Intermediate Similarity	0.7516	NPC87725
Intermediate Similarity	0.7516	NPC247291
Intermediate Similarity	0.7516	NPC475840
Intermediate Similarity	0.75	NPC113550
Intermediate Similarity	0.75	NPC232164
Intermediate Similarity	0.75	NPC22517
Intermediate Similarity	0.75	NPC324492
Intermediate Similarity	0.75	NPC292882
Intermediate Similarity	0.75	NPC473739
Intermediate Similarity	0.75	NPC236306
Intermediate Similarity	0.75	NPC260397
Intermediate Similarity	0.75	NPC474238
Intermediate Similarity	0.75	NPC317053
Intermediate Similarity	0.75	NPC192255
Intermediate Similarity	0.7484	NPC11453
Intermediate Similarity	0.7484	NPC230734
Intermediate Similarity	0.7484	NPC63879
Intermediate Similarity	0.7484	NPC474639
Intermediate Similarity	0.7484	NPC227503
Intermediate Similarity	0.7484	NPC306441
Intermediate Similarity	0.7484	NPC472334
Intermediate Similarity	0.7484	NPC16435
Intermediate Similarity	0.7484	NPC472336
Intermediate Similarity	0.7483	NPC123948
Intermediate Similarity	0.7483	NPC170844
Intermediate Similarity	0.7483	NPC476968
Intermediate Similarity	0.7483	NPC474227
Intermediate Similarity	0.7468	NPC174522
Intermediate Similarity	0.7468	NPC472562
Intermediate Similarity	0.7468	NPC80326
Intermediate Similarity	0.7468	NPC107161
Intermediate Similarity	0.7467	NPC202904
Intermediate Similarity	0.7467	NPC210355
Intermediate Similarity	0.7467	NPC189248
Intermediate Similarity	0.7467	NPC470699
Intermediate Similarity	0.7453	NPC328567
Intermediate Similarity	0.7453	NPC320671
Intermediate Similarity	0.7453	NPC327412
Intermediate Similarity	0.7453	NPC39657
Intermediate Similarity	0.7453	NPC320970
Intermediate Similarity	0.7452	NPC46591
Intermediate Similarity	0.7451	NPC230219
Intermediate Similarity	0.7451	NPC201587
Intermediate Similarity	0.7451	NPC253105
Intermediate Similarity	0.7451	NPC127624
Intermediate Similarity	0.7448	NPC15805
Intermediate Similarity	0.7436	NPC474282
Intermediate Similarity	0.7436	NPC102904
Intermediate Similarity	0.7436	NPC283949
Intermediate Similarity	0.7436	NPC107551
Intermediate Similarity	0.7436	NPC326797
Intermediate Similarity	0.7436	NPC103976
Intermediate Similarity	0.7436	NPC211549
Intermediate Similarity	0.7436	NPC865
Intermediate Similarity	0.7436	NPC176051
Intermediate Similarity	0.7432	NPC282496
Intermediate Similarity	0.7432	NPC279379
Intermediate Similarity	0.7432	NPC233526
Intermediate Similarity	0.7421	NPC102044
Intermediate Similarity	0.7421	NPC85264
Intermediate Similarity	0.7421	NPC81638
Intermediate Similarity	0.7421	NPC477616
Intermediate Similarity	0.7421	NPC47633
Intermediate Similarity	0.7419	NPC150534

Drug Structure

NPD6055 OpenBabel08211708292D 33 35 0 0 1 0 0 0 0 0999 V2000 0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 -6.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5611 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -5.4362 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 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -4.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -2.8147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1341 -4.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 -5.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -2.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 -4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 17 15 1 6 0 0 0 17 32 1 0 0 0 0 18 16 1 1 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 33 2 0 0 0 0 26 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9934870
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.18
ALogP	-1.7402
MLogP	3.11
XLogP	2.857
HDA	3
HBD	0
Rotatable Bonds	16
TPSA	97.9
RO5 Violation	0