NPASS drugs

Drug Information

Drug ID:	NPD6845
Drug Name:	PX-867
Molecular Formula:	C27H33NO8
Canonical SMILES:	COC[C@H]1OC(=O)/C(=C/N2CCCC2)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O
Standard InCHI:	InChI=1S/C27H33NO8/c1-14(29)35-17-11-26(2)16(7-8-18(26)30)20-22(17)27(3)19(13-34-4)36-25(33)15(12-28-9-5-6-10-28)21(27)24(32)23(20)31/h12,16-17,19,32H,5-11,13H2,1-4H3/b15-12+/t16-,17+,19+,26-,27-/m0/s1
Standard InCHIKey:	JUSZLIOETSSZJM-TXDQULCNSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6845

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	93
0.1-0.2	563
0.2-0.3	2192
0.3-0.4	6824
0.4-0.5	11813
0.5-0.6	6864
0.6-0.7	2485
0.7-0.8	56
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	0.7344	NPC473036
Intermediate Similarity	0.7344	NPC272898
Intermediate Similarity	0.7308	NPC469454
Intermediate Similarity	0.7308	NPC469496
Intermediate Similarity	0.7308	NPC469463
Intermediate Similarity	0.7287	NPC304180
Intermediate Similarity	0.7287	NPC179798
Intermediate Similarity	0.7266	NPC77947
Intermediate Similarity	0.7266	NPC286174
Intermediate Similarity	0.7252	NPC474181
Intermediate Similarity	0.7244	NPC133422
Intermediate Similarity	0.7209	NPC206595
Intermediate Similarity	0.7209	NPC129689
Intermediate Similarity	0.7185	NPC471999
Intermediate Similarity	0.7185	NPC472000
Intermediate Similarity	0.7176	NPC56448
Intermediate Similarity	0.7176	NPC471204
Intermediate Similarity	0.7164	NPC476529
Intermediate Similarity	0.7164	NPC475775
Intermediate Similarity	0.7154	NPC115303
Intermediate Similarity	0.7153	NPC24651
Intermediate Similarity	0.7143	NPC23046
Intermediate Similarity	0.7143	NPC472927
Intermediate Similarity	0.7111	NPC474585
Intermediate Similarity	0.7111	NPC107338
Intermediate Similarity	0.7111	NPC109607
Intermediate Similarity	0.7111	NPC109973
Intermediate Similarity	0.7101	NPC181999
Intermediate Similarity	0.7101	NPC477745
Intermediate Similarity	0.7101	NPC63186
Intermediate Similarity	0.708	NPC91693
Intermediate Similarity	0.708	NPC105926
Intermediate Similarity	0.708	NPC120724
Intermediate Similarity	0.708	NPC265557
Intermediate Similarity	0.708	NPC18945
Intermediate Similarity	0.7077	NPC210005
Intermediate Similarity	0.7077	NPC5103
Intermediate Similarity	0.7077	NPC286880
Intermediate Similarity	0.7068	NPC478216
Intermediate Similarity	0.7068	NPC190286
Intermediate Similarity	0.7063	NPC80781
Intermediate Similarity	0.7059	NPC472001
Intermediate Similarity	0.705	NPC476008
Intermediate Similarity	0.7037	NPC472933
Intermediate Similarity	0.7037	NPC5292
Intermediate Similarity	0.7037	NPC270850
Intermediate Similarity	0.7037	NPC305260
Intermediate Similarity	0.7031	NPC469607
Intermediate Similarity	0.7031	NPC51452
Intermediate Similarity	0.7031	NPC181357
Intermediate Similarity	0.7029	NPC476729
Intermediate Similarity	0.7023	NPC188738
Intermediate Similarity	0.7023	NPC472928
Intermediate Similarity	0.7021	NPC213634
Intermediate Similarity	0.7008	NPC251017
Intermediate Similarity	0.7007	NPC312833
Remote Similarity	0.6977	NPC473037
Remote Similarity	0.697	NPC147180
Remote Similarity	0.697	NPC221144
Remote Similarity	0.697	NPC264634
Remote Similarity	0.697	NPC269530
Remote Similarity	0.697	NPC236217
Remote Similarity	0.6963	NPC153440
Remote Similarity	0.6963	NPC9714
Remote Similarity	0.6963	NPC475913
Remote Similarity	0.6957	NPC67251
Remote Similarity	0.6947	NPC478211
Remote Similarity	0.6947	NPC473627
Remote Similarity	0.694	NPC176840
Remote Similarity	0.6934	NPC310511
Remote Similarity	0.6929	NPC235369
Remote Similarity	0.6929	NPC475320
Remote Similarity	0.6929	NPC204556
Remote Similarity	0.6923	NPC469674
Remote Similarity	0.6923	NPC295244
Remote Similarity	0.6923	NPC168879
Remote Similarity	0.6923	NPC189075
Remote Similarity	0.6923	NPC275539
Remote Similarity	0.6923	NPC476479
Remote Similarity	0.6917	NPC472926
Remote Similarity	0.6917	NPC25909
Remote Similarity	0.6912	NPC475834
Remote Similarity	0.6912	NPC474179
Remote Similarity	0.6912	NPC470777
Remote Similarity	0.6906	NPC470922
Remote Similarity	0.6905	NPC476933
Remote Similarity	0.6901	NPC476852
Remote Similarity	0.6899	NPC477125
Remote Similarity	0.6899	NPC478208
Remote Similarity	0.6899	NPC96377
Remote Similarity	0.6894	NPC100329
Remote Similarity	0.6894	NPC132790
Remote Similarity	0.6894	NPC247031
Remote Similarity	0.6894	NPC97939
Remote Similarity	0.6889	NPC473590
Remote Similarity	0.6889	NPC284068
Remote Similarity	0.6889	NPC473968
Remote Similarity	0.6889	NPC472934
Remote Similarity	0.6884	NPC222688
Remote Similarity	0.688	NPC121339
Remote Similarity	0.6879	NPC473620
Remote Similarity	0.6875	NPC475321
Remote Similarity	0.6875	NPC70967
Remote Similarity	0.6875	NPC33973
Remote Similarity	0.6871	NPC471672
Remote Similarity	0.687	NPC478210
Remote Similarity	0.687	NPC304495
Remote Similarity	0.6866	NPC473798
Remote Similarity	0.6866	NPC178289
Remote Similarity	0.6861	NPC79579
Remote Similarity	0.6853	NPC471855
Remote Similarity	0.6853	NPC102316
Remote Similarity	0.685	NPC124211
Remote Similarity	0.685	NPC146822
Remote Similarity	0.6846	NPC144854
Remote Similarity	0.6846	NPC3316
Remote Similarity	0.6846	NPC110496
Remote Similarity	0.6838	NPC473720
Remote Similarity	0.6831	NPC110294
Remote Similarity	0.6831	NPC476851
Remote Similarity	0.6831	NPC221414
Remote Similarity	0.6822	NPC258532
Remote Similarity	0.6822	NPC255309
Remote Similarity	0.6822	NPC146731
Remote Similarity	0.6822	NPC216245
Remote Similarity	0.6822	NPC135854
Remote Similarity	0.6822	NPC2436
Remote Similarity	0.6822	NPC470251
Remote Similarity	0.6818	NPC37116
Remote Similarity	0.6815	NPC40632
Remote Similarity	0.6815	NPC173686
Remote Similarity	0.6815	NPC251236
Remote Similarity	0.6815	NPC54739
Remote Similarity	0.6815	NPC96312
Remote Similarity	0.6815	NPC16081
Remote Similarity	0.6815	NPC270478
Remote Similarity	0.6815	NPC328374
Remote Similarity	0.6815	NPC49492
Remote Similarity	0.6815	NPC148458
Remote Similarity	0.6815	NPC266728
Remote Similarity	0.6812	NPC473250
Remote Similarity	0.6812	NPC46570
Remote Similarity	0.6812	NPC202051
Remote Similarity	0.6812	NPC470779
Remote Similarity	0.6809	NPC287423
Remote Similarity	0.6809	NPC473265
Remote Similarity	0.6809	NPC470882
Remote Similarity	0.6809	NPC42399
Remote Similarity	0.68	NPC3772
Remote Similarity	0.6797	NPC308726
Remote Similarity	0.6797	NPC469606
Remote Similarity	0.6797	NPC53222
Remote Similarity	0.6797	NPC31058
Remote Similarity	0.6797	NPC119601
Remote Similarity	0.6797	NPC273005
Remote Similarity	0.6794	NPC154608
Remote Similarity	0.6794	NPC192813
Remote Similarity	0.6794	NPC277017
Remote Similarity	0.6791	NPC475966
Remote Similarity	0.6791	NPC474271
Remote Similarity	0.6791	NPC49451
Remote Similarity	0.6791	NPC472929
Remote Similarity	0.6791	NPC101965
Remote Similarity	0.6791	NPC101400
Remote Similarity	0.6788	NPC9674
Remote Similarity	0.6788	NPC475520
Remote Similarity	0.6788	NPC35037
Remote Similarity	0.6788	NPC241050
Remote Similarity	0.6788	NPC19028
Remote Similarity	0.6788	NPC475041
Remote Similarity	0.6786	NPC8369
Remote Similarity	0.6776	NPC201899
Remote Similarity	0.6776	NPC471674
Remote Similarity	0.6772	NPC287833
Remote Similarity	0.6772	NPC157787
Remote Similarity	0.6772	NPC307954
Remote Similarity	0.6772	NPC241221
Remote Similarity	0.6772	NPC88198
Remote Similarity	0.6767	NPC34315
Remote Similarity	0.6765	NPC239273
Remote Similarity	0.6765	NPC53396
Remote Similarity	0.6765	NPC98249
Remote Similarity	0.6765	NPC475642
Remote Similarity	0.6763	NPC473231
Remote Similarity	0.6763	NPC107493
Remote Similarity	0.6763	NPC269642
Remote Similarity	0.6761	NPC476859
Remote Similarity	0.6761	NPC245094
Remote Similarity	0.6761	NPC473888
Remote Similarity	0.6746	NPC106557
Remote Similarity	0.6744	NPC8196
Remote Similarity	0.6744	NPC275583
Remote Similarity	0.6744	NPC474775
Remote Similarity	0.6744	NPC254202
Remote Similarity	0.6742	NPC250018
Remote Similarity	0.6742	NPC141350
Remote Similarity	0.6742	NPC27814
Remote Similarity	0.6742	NPC218602
Remote Similarity	0.6742	NPC153239
Remote Similarity	0.6741	NPC18547

Drug Structure

NPD6845 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 -3.3916 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 -4.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -3.4275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5439 -1.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2405 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6961 -2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -2.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8477 -1.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5444 -1.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -2.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -4.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 -2.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 29 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 6 0 0 0 17 22 1 0 0 0 0 17 35 1 1 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 27 1 1 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 36 1 0 0 0 0 26 2 1 6 0 0 0 27 3 1 6 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003866
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.22
ALogP	-1.0773
MLogP	3.44
XLogP	1.557
HDA	9
HBD	1
Rotatable Bonds	10
TPSA	119.44
RO5 Violation	0