NPASS drugs

Drug Information

Drug ID:	NPD6835
Drug Name:
Molecular Formula:	C27H33N3O8
Canonical SMILES:	CN([C@@H]1C(=O)/C(=C(NCN2CCCC2)/O)/C(=O)[C@@]2([C@H]1CC1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)C
Standard InCHI:	InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15-,20-,26+,27-/m0/s1
Standard InCHIKey:	YHDPWEWZPGTMMU-DLPVWNROSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6835

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	233
0.1-0.2	1013
0.2-0.3	2759
0.3-0.4	8003
0.4-0.5	6721
0.5-0.6	11300
0.6-0.7	856
0.7-0.8	5
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	0.754	NPC291305
Intermediate Similarity	0.7435	NPC295531
Intermediate Similarity	0.7273	NPC2672
Intermediate Similarity	0.7225	NPC469973
Intermediate Similarity	0.7017	NPC68967
Remote Similarity	0.6954	NPC329790
Remote Similarity	0.6931	NPC39528
Remote Similarity	0.691	NPC297322
Remote Similarity	0.6901	NPC313582
Remote Similarity	0.6889	NPC476444
Remote Similarity	0.6796	NPC96730
Remote Similarity	0.6766	NPC196231
Remote Similarity	0.6751	NPC298339
Remote Similarity	0.6705	NPC109580
Remote Similarity	0.6684	NPC170302
Remote Similarity	0.6684	NPC475564
Remote Similarity	0.6684	NPC475409
Remote Similarity	0.6683	NPC293624
Remote Similarity	0.6651	NPC197125
Remote Similarity	0.665	NPC73555
Remote Similarity	0.665	NPC317727
Remote Similarity	0.6649	NPC328649
Remote Similarity	0.6635	NPC244191
Remote Similarity	0.6634	NPC66909
Remote Similarity	0.6629	NPC149379
Remote Similarity	0.6616	NPC99723
Remote Similarity	0.6592	NPC238108
Remote Similarity	0.6587	NPC316164
Remote Similarity	0.6587	NPC254045
Remote Similarity	0.6587	NPC151470
Remote Similarity	0.6587	NPC201055
Remote Similarity	0.6587	NPC64576
Remote Similarity	0.6582	NPC256935
Remote Similarity	0.6582	NPC473546
Remote Similarity	0.658	NPC195392
Remote Similarity	0.658	NPC314693
Remote Similarity	0.6553	NPC281629
Remote Similarity	0.6553	NPC279665
Remote Similarity	0.6552	NPC24869
Remote Similarity	0.6548	NPC97526
Remote Similarity	0.6548	NPC119652
Remote Similarity	0.6536	NPC272268
Remote Similarity	0.6528	NPC101207
Remote Similarity	0.6528	NPC209377
Remote Similarity	0.6514	NPC89769
Remote Similarity	0.6514	NPC126859
Remote Similarity	0.6514	NPC259665
Remote Similarity	0.6509	NPC314596
Remote Similarity	0.6502	NPC314987
Remote Similarity	0.65	NPC230276
Remote Similarity	0.6495	NPC193853
Remote Similarity	0.6495	NPC56887
Remote Similarity	0.6495	NPC223077
Remote Similarity	0.649	NPC42286
Remote Similarity	0.6489	NPC315520
Remote Similarity	0.6485	NPC214629
Remote Similarity	0.6474	NPC29647
Remote Similarity	0.6465	NPC329969
Remote Similarity	0.6462	NPC89831
Remote Similarity	0.6462	NPC126676
Remote Similarity	0.6462	NPC314946
Remote Similarity	0.6462	NPC469671
Remote Similarity	0.6461	NPC115458
Remote Similarity	0.6459	NPC471031
Remote Similarity	0.6459	NPC313274
Remote Similarity	0.6459	NPC469689
Remote Similarity	0.6458	NPC475780
Remote Similarity	0.6457	NPC124802
Remote Similarity	0.6453	NPC162694
Remote Similarity	0.645	NPC40496
Remote Similarity	0.645	NPC119068
Remote Similarity	0.6447	NPC196243
Remote Similarity	0.6443	NPC3375
Remote Similarity	0.6443	NPC255607
Remote Similarity	0.644	NPC79328
Remote Similarity	0.6436	NPC476268
Remote Similarity	0.6432	NPC11708
Remote Similarity	0.6432	NPC10764
Remote Similarity	0.6429	NPC475532
Remote Similarity	0.6425	NPC15506
Remote Similarity	0.6425	NPC80759
Remote Similarity	0.6425	NPC79402
Remote Similarity	0.6425	NPC61004
Remote Similarity	0.6422	NPC474059
Remote Similarity	0.6418	NPC257269
Remote Similarity	0.6418	NPC115906
Remote Similarity	0.6415	NPC314941
Remote Similarity	0.6413	NPC193555
Remote Similarity	0.641	NPC276506
Remote Similarity	0.6406	NPC221864
Remote Similarity	0.6406	NPC474861
Remote Similarity	0.6404	NPC94862
Remote Similarity	0.6402	NPC315889
Remote Similarity	0.64	NPC66177
Remote Similarity	0.64	NPC8305
Remote Similarity	0.64	NPC268763
Remote Similarity	0.6398	NPC97086
Remote Similarity	0.6398	NPC471683
Remote Similarity	0.6396	NPC165285
Remote Similarity	0.6389	NPC283088
Remote Similarity	0.6387	NPC472211
Remote Similarity	0.6385	NPC126211
Remote Similarity	0.6381	NPC261012
Remote Similarity	0.6381	NPC314738
Remote Similarity	0.6381	NPC109403
Remote Similarity	0.6378	NPC471682
Remote Similarity	0.6374	NPC13715
Remote Similarity	0.6373	NPC235143
Remote Similarity	0.6373	NPC205255
Remote Similarity	0.6373	NPC230956
Remote Similarity	0.6373	NPC271388
Remote Similarity	0.6373	NPC119649
Remote Similarity	0.6372	NPC46990
Remote Similarity	0.6364	NPC138615
Remote Similarity	0.6364	NPC233702
Remote Similarity	0.6364	NPC132874
Remote Similarity	0.6364	NPC218733
Remote Similarity	0.6364	NPC265642
Remote Similarity	0.6359	NPC129486
Remote Similarity	0.6359	NPC473804
Remote Similarity	0.6359	NPC280022
Remote Similarity	0.6359	NPC477275
Remote Similarity	0.6358	NPC273683
Remote Similarity	0.6355	NPC326895
Remote Similarity	0.6355	NPC157958
Remote Similarity	0.6354	NPC241794
Remote Similarity	0.6354	NPC314257
Remote Similarity	0.6354	NPC474311
Remote Similarity	0.6354	NPC193358
Remote Similarity	0.6354	NPC153007
Remote Similarity	0.6351	NPC232600
Remote Similarity	0.6345	NPC54661
Remote Similarity	0.6345	NPC163924
Remote Similarity	0.6343	NPC3224
Remote Similarity	0.634	NPC471771
Remote Similarity	0.634	NPC290755
Remote Similarity	0.634	NPC304074
Remote Similarity	0.6337	NPC305847
Remote Similarity	0.6337	NPC154696
Remote Similarity	0.6332	NPC477020
Remote Similarity	0.6332	NPC66341
Remote Similarity	0.6332	NPC192135
Remote Similarity	0.633	NPC315253
Remote Similarity	0.633	NPC5568
Remote Similarity	0.6328	NPC25736
Remote Similarity	0.6327	NPC198254
Remote Similarity	0.6327	NPC274198
Remote Similarity	0.6326	NPC106840
Remote Similarity	0.6326	NPC476495
Remote Similarity	0.6326	NPC94687
Remote Similarity	0.6324	NPC119569
Remote Similarity	0.6324	NPC16188
Remote Similarity	0.6324	NPC257644
Remote Similarity	0.6322	NPC474766
Remote Similarity	0.6321	NPC67346
Remote Similarity	0.6321	NPC232533
Remote Similarity	0.6319	NPC475957
Remote Similarity	0.6319	NPC150712
Remote Similarity	0.6319	NPC476393
Remote Similarity	0.6319	NPC471452
Remote Similarity	0.6319	NPC245923
Remote Similarity	0.6316	NPC48949
Remote Similarity	0.6313	NPC58685
Remote Similarity	0.6308	NPC476500
Remote Similarity	0.6308	NPC246303
Remote Similarity	0.6307	NPC471530
Remote Similarity	0.6305	NPC302449
Remote Similarity	0.6304	NPC181560
Remote Similarity	0.6304	NPC169452
Remote Similarity	0.6302	NPC474824
Remote Similarity	0.6302	NPC476443
Remote Similarity	0.6302	NPC182921
Remote Similarity	0.6302	NPC133817
Remote Similarity	0.6302	NPC218870
Remote Similarity	0.6302	NPC470408
Remote Similarity	0.6302	NPC475544
Remote Similarity	0.6298	NPC80035
Remote Similarity	0.6298	NPC469816
Remote Similarity	0.6298	NPC279463
Remote Similarity	0.6298	NPC469815
Remote Similarity	0.6296	NPC476496
Remote Similarity	0.6296	NPC473719
Remote Similarity	0.6293	NPC57036
Remote Similarity	0.6293	NPC124626
Remote Similarity	0.6292	NPC108129
Remote Similarity	0.6292	NPC257390
Remote Similarity	0.629	NPC296752
Remote Similarity	0.629	NPC478164
Remote Similarity	0.6289	NPC223207
Remote Similarity	0.6289	NPC226428
Remote Similarity	0.6287	NPC474507
Remote Similarity	0.6286	NPC119326
Remote Similarity	0.6286	NPC316412
Remote Similarity	0.6286	NPC87985
Remote Similarity	0.6286	NPC315351
Remote Similarity	0.6284	NPC251439
Remote Similarity	0.6283	NPC477276
Remote Similarity	0.6279	NPC259703
Remote Similarity	0.6279	NPC32322
Remote Similarity	0.6278	NPC53896

Drug Structure

NPD6835 OpenBabel08211710072D 44 48 0 0 1 0 0 0 0 0999 V2000 -1.8524 -2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 -1.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -2.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.9796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2418 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.4694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5451 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -1.4694 0.0000 C 0 0 1 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 3.3934 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -2.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -1.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -1.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -2.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 2.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 16 2 0 0 0 0 9 30 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 6 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 29 1 1 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 27 1 0 0 0 0 23 34 2 0 0 0 0 24 27 1 0 0 0 0 24 35 2 0 0 0 0 25 28 1 0 0 0 0 25 36 1 0 0 0 0 26 1 1 1 0 0 0 26 37 1 0 0 0 0 27 38 1 1 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000884
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5284615
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.23
ALogP	-3.6001
MLogP	3.22
XLogP	1.947
HDA	10
HBD	6
Rotatable Bonds	12
TPSA	170.87
RO5 Violation	1