NPASS drugs

Drug Information

Drug ID:	NPD7283
Drug Name:
Molecular Formula:	C29H38N4O10
Canonical SMILES:	N[C@H](C(=O)O)CCCCNCN/C(=C/1C(=O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c([C@@]([C@H]1C2)(C)O)cccc3O)/O
Standard InCHI:	InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31-32,34-35,39,42-43H,4-5,8,10-12,30H2,1-3H3,(H,40,41)/b26-20-/t14-,15-,16-,21-,28+,29-/m0/s1
Standard InCHIKey:	UVGVZMXVTBRRTB-VLSZFCQSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7283

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	214
0.1-0.2	931
0.2-0.3	2786
0.3-0.4	7564
0.4-0.5	7291
0.5-0.6	11229
0.6-0.7	870
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	0.7553	NPC291305
Intermediate Similarity	0.7448	NPC295531
Intermediate Similarity	0.724	NPC469973
Intermediate Similarity	0.7191	NPC2672
Intermediate Similarity	0.7156	NPC313582
Remote Similarity	0.697	NPC329790
Remote Similarity	0.6946	NPC39528
Remote Similarity	0.6812	NPC96730
Remote Similarity	0.6804	NPC196243
Remote Similarity	0.6771	NPC276506
Remote Similarity	0.6751	NPC73555
Remote Similarity	0.6748	NPC42286
Remote Similarity	0.6714	NPC314946
Remote Similarity	0.6702	NPC471771
Remote Similarity	0.6702	NPC304074
Remote Similarity	0.6702	NPC290755
Remote Similarity	0.6684	NPC315520
Remote Similarity	0.6684	NPC198254
Remote Similarity	0.6684	NPC274198
Remote Similarity	0.6667	NPC475544
Remote Similarity	0.6667	NPC317727
Remote Similarity	0.6667	NPC314941
Remote Similarity	0.6651	NPC315889
Remote Similarity	0.6649	NPC223207
Remote Similarity	0.6603	NPC316164
Remote Similarity	0.66	NPC298339
Remote Similarity	0.6597	NPC474861
Remote Similarity	0.6592	NPC314987
Remote Similarity	0.6579	NPC469243
Remote Similarity	0.6578	NPC68967
Remote Similarity	0.6574	NPC315253
Remote Similarity	0.6555	NPC261012
Remote Similarity	0.6555	NPC314738
Remote Similarity	0.6555	NPC109403
Remote Similarity	0.6555	NPC313274
Remote Similarity	0.6554	NPC149379
Remote Similarity	0.6543	NPC473580
Remote Similarity	0.6533	NPC475409
Remote Similarity	0.6533	NPC475564
Remote Similarity	0.6533	NPC170302
Remote Similarity	0.6528	NPC15506
Remote Similarity	0.6526	NPC314596
Remote Similarity	0.6524	NPC472330
Remote Similarity	0.6524	NPC472329
Remote Similarity	0.652	NPC61332
Remote Similarity	0.652	NPC240130
Remote Similarity	0.6519	NPC238108
Remote Similarity	0.6519	NPC471452
Remote Similarity	0.6513	NPC314693
Remote Similarity	0.6513	NPC195392
Remote Similarity	0.6502	NPC94862
Remote Similarity	0.65	NPC279463
Remote Similarity	0.6497	NPC326966
Remote Similarity	0.6495	NPC328649
Remote Similarity	0.6493	NPC244191
Remote Similarity	0.6492	NPC470408
Remote Similarity	0.6492	NPC218870
Remote Similarity	0.6492	NPC474824
Remote Similarity	0.6492	NPC182921
Remote Similarity	0.649	NPC281629
Remote Similarity	0.6489	NPC473719
Remote Similarity	0.6477	NPC24869
Remote Similarity	0.6467	NPC297322
Remote Similarity	0.6464	NPC472308
Remote Similarity	0.6464	NPC48202
Remote Similarity	0.6464	NPC272268
Remote Similarity	0.6462	NPC209377
Remote Similarity	0.6462	NPC101207
Remote Similarity	0.6459	NPC315351
Remote Similarity	0.6459	NPC316412
Remote Similarity	0.6456	NPC196231
Remote Similarity	0.6452	NPC476444
Remote Similarity	0.6449	NPC11708
Remote Similarity	0.6448	NPC326241
Remote Similarity	0.6443	NPC61004
Remote Similarity	0.6436	NPC230276
Remote Similarity	0.6435	NPC197125
Remote Similarity	0.6432	NPC473546
Remote Similarity	0.6429	NPC56887
Remote Similarity	0.6429	NPC193853
Remote Similarity	0.6429	NPC223077
Remote Similarity	0.6413	NPC225243
Remote Similarity	0.6411	NPC66909
Remote Similarity	0.6411	NPC279665
Remote Similarity	0.6406	NPC29647
Remote Similarity	0.6402	NPC94781
Remote Similarity	0.6402	NPC246303
Remote Similarity	0.64	NPC329969
Remote Similarity	0.64	NPC119652
Remote Similarity	0.64	NPC97526
Remote Similarity	0.6398	NPC477551
Remote Similarity	0.6398	NPC469689
Remote Similarity	0.6398	NPC471031
Remote Similarity	0.6396	NPC126676
Remote Similarity	0.6396	NPC89831
Remote Similarity	0.6396	NPC469671
Remote Similarity	0.6393	NPC4214
Remote Similarity	0.6389	NPC115458
Remote Similarity	0.6389	NPC46990
Remote Similarity	0.6386	NPC40496
Remote Similarity	0.6386	NPC119068
Remote Similarity	0.6384	NPC325651
Remote Similarity	0.6382	NPC472894
Remote Similarity	0.6381	NPC477552
Remote Similarity	0.6381	NPC477550
Remote Similarity	0.6381	NPC293624
Remote Similarity	0.6373	NPC79328
Remote Similarity	0.6372	NPC326895
Remote Similarity	0.6369	NPC244866
Remote Similarity	0.6369	NPC18798
Remote Similarity	0.6368	NPC280753
Remote Similarity	0.6368	NPC153554
Remote Similarity	0.6368	NPC254045
Remote Similarity	0.6368	NPC44378
Remote Similarity	0.6368	NPC151470
Remote Similarity	0.6368	NPC472939
Remote Similarity	0.6368	NPC201055
Remote Similarity	0.6368	NPC64576
Remote Similarity	0.6364	NPC10764
Remote Similarity	0.6359	NPC13696
Remote Similarity	0.6359	NPC326084
Remote Similarity	0.6359	NPC474059
Remote Similarity	0.6359	NPC209865
Remote Similarity	0.6355	NPC257269
Remote Similarity	0.6354	NPC109580
Remote Similarity	0.6354	NPC288089
Remote Similarity	0.635	NPC256935
Remote Similarity	0.6349	NPC5568
Remote Similarity	0.6348	NPC126859
Remote Similarity	0.6348	NPC259665
Remote Similarity	0.6348	NPC89769
Remote Similarity	0.6346	NPC314083
Remote Similarity	0.6344	NPC193555
Remote Similarity	0.6343	NPC476495
Remote Similarity	0.6343	NPC106840
Remote Similarity	0.6343	NPC94687
Remote Similarity	0.634	NPC474360
Remote Similarity	0.6339	NPC478008
Remote Similarity	0.6337	NPC473404
Remote Similarity	0.6332	NPC476227
Remote Similarity	0.6332	NPC159767
Remote Similarity	0.6332	NPC155506
Remote Similarity	0.633	NPC471683
Remote Similarity	0.6328	NPC209959
Remote Similarity	0.6328	NPC161593
Remote Similarity	0.6328	NPC145888
Remote Similarity	0.6328	NPC16031
Remote Similarity	0.6327	NPC475449
Remote Similarity	0.6324	NPC315578
Remote Similarity	0.6322	NPC297193
Remote Similarity	0.6321	NPC472211
Remote Similarity	0.6319	NPC283088
Remote Similarity	0.6316	NPC469815
Remote Similarity	0.6316	NPC469816
Remote Similarity	0.6313	NPC476496
Remote Similarity	0.6311	NPC162694
Remote Similarity	0.631	NPC471682
Remote Similarity	0.631	NPC477207
Remote Similarity	0.6308	NPC317580
Remote Similarity	0.6308	NPC475780
Remote Similarity	0.6304	NPC13715
Remote Similarity	0.6303	NPC132874
Remote Similarity	0.6303	NPC265642
Remote Similarity	0.6303	NPC138615
Remote Similarity	0.6303	NPC218733
Remote Similarity	0.6301	NPC164852
Remote Similarity	0.6298	NPC475627
Remote Similarity	0.6298	NPC470441
Remote Similarity	0.6298	NPC475346
Remote Similarity	0.6298	NPC18982
Remote Similarity	0.6298	NPC475457
Remote Similarity	0.6296	NPC314437
Remote Similarity	0.6294	NPC255607
Remote Similarity	0.6294	NPC3375
Remote Similarity	0.6293	NPC288854
Remote Similarity	0.6292	NPC124802
Remote Similarity	0.6291	NPC232600
Remote Similarity	0.629	NPC257003
Remote Similarity	0.629	NPC290550
Remote Similarity	0.6289	NPC471456
Remote Similarity	0.6289	NPC66029
Remote Similarity	0.6289	NPC314257
Remote Similarity	0.6289	NPC156348
Remote Similarity	0.6289	NPC318270
Remote Similarity	0.6287	NPC473113
Remote Similarity	0.6286	NPC275145
Remote Similarity	0.6286	NPC273683
Remote Similarity	0.6284	NPC474311
Remote Similarity	0.6283	NPC120171
Remote Similarity	0.6281	NPC163924
Remote Similarity	0.6281	NPC475532
Remote Similarity	0.6281	NPC54661
Remote Similarity	0.6281	NPC306804
Remote Similarity	0.6279	NPC42657
Remote Similarity	0.6278	NPC88667
Remote Similarity	0.6276	NPC80759
Remote Similarity	0.6276	NPC79402
Remote Similarity	0.6271	NPC3224
Remote Similarity	0.6271	NPC476353
Remote Similarity	0.627	NPC26924

Drug Structure

NPD7283 OpenBabel08211711362D 53 56 0 0 1 0 0 0 0 0999 V2000 -1.8578 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5525 -5.4035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2542 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -5.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -1.4737 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 3.4033 -5.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -2.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -6.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -6.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -5.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -7.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 9 17 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 6 0 0 0 15 21 1 0 0 0 0 15 29 1 6 0 0 0 16 8 1 6 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 33 1 1 0 0 0 22 35 1 0 0 0 0 23 36 2 0 0 0 0 24 29 1 0 0 0 0 24 37 2 0 0 0 0 25 29 1 0 0 0 0 25 38 2 0 0 0 0 26 32 1 0 0 0 0 26 39 1 0 0 0 0 27 40 2 0 0 0 0 27 41 1 0 0 0 0 28 1 1 1 0 0 0 28 42 1 0 0 0 0 29 43 1 1 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 39 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 43 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24757945
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.26
ALogP	-5.4801
MLogP	3.11
XLogP	-1.181
HDA	13
HBD	9
Rotatable Bonds	20
TPSA	242.98
RO5 Violation	2