NPASS drugs

Drug Information

Drug ID:	NPD3724
Drug Name:
Molecular Formula:	C19H35N3O6
Canonical SMILES:	CCOC(=O)[C@@H](N=C([C@@H](N=C([C@@H](CC(=NO)O)CC(C)C)O)CC(C)C)O)C
Standard InCHI:	InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
Standard InCHIKey:	XKRONJXEXGFBRZ-ZNMIVQPWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3724

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	44
0.1-0.2	1785
0.2-0.3	15978
0.3-0.4	10653
0.4-0.5	2089
0.5-0.6	243
0.6-0.7	67
0.7-0.8	28
0.8-0.85	2
0.85-0.9	1
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	0.8676	NPC478256
Intermediate Similarity	0.831	NPC43219
Intermediate Similarity	0.8194	NPC86064
Intermediate Similarity	0.7639	NPC476285
Intermediate Similarity	0.7639	NPC476291
Intermediate Similarity	0.7568	NPC138435
Intermediate Similarity	0.7432	NPC141325
Intermediate Similarity	0.7368	NPC476324
Intermediate Similarity	0.7368	NPC476130
Intermediate Similarity	0.7361	NPC470110
Intermediate Similarity	0.7333	NPC476248
Intermediate Similarity	0.7284	NPC95478
Intermediate Similarity	0.7284	NPC145748
Intermediate Similarity	0.7284	NPC155670
Intermediate Similarity	0.7273	NPC472594
Intermediate Similarity	0.726	NPC472579
Intermediate Similarity	0.726	NPC28348
Intermediate Similarity	0.726	NPC473985
Intermediate Similarity	0.726	NPC474299
Intermediate Similarity	0.726	NPC474298
Intermediate Similarity	0.726	NPC475808
Intermediate Similarity	0.7237	NPC472595
Intermediate Similarity	0.7222	NPC470109
Intermediate Similarity	0.7195	NPC227051
Intermediate Similarity	0.7125	NPC314466
Intermediate Similarity	0.7101	NPC329564
Intermediate Similarity	0.7101	NPC327170
Intermediate Similarity	0.7083	NPC470108
Intermediate Similarity	0.7027	NPC314273
Intermediate Similarity	0.7027	NPC193280
Intermediate Similarity	0.7	NPC477644
Remote Similarity	0.6977	NPC477729
Remote Similarity	0.6957	NPC317143
Remote Similarity	0.6957	NPC327748
Remote Similarity	0.6957	NPC321468
Remote Similarity	0.6957	NPC316826
Remote Similarity	0.6923	NPC322946
Remote Similarity	0.6912	NPC317147
Remote Similarity	0.6912	NPC318260
Remote Similarity	0.6875	NPC80350
Remote Similarity	0.6824	NPC477728
Remote Similarity	0.6812	NPC472578
Remote Similarity	0.6806	NPC145658
Remote Similarity	0.6753	NPC474403
Remote Similarity	0.675	NPC316242
Remote Similarity	0.6667	NPC315131
Remote Similarity	0.6667	NPC315535
Remote Similarity	0.6667	NPC478017
Remote Similarity	0.6667	NPC473984
Remote Similarity	0.662	NPC471129
Remote Similarity	0.6548	NPC477730
Remote Similarity	0.6538	NPC477641
Remote Similarity	0.6538	NPC320865
Remote Similarity	0.6538	NPC477643
Remote Similarity	0.6515	NPC329181
Remote Similarity	0.6515	NPC319110
Remote Similarity	0.6494	NPC477642
Remote Similarity	0.6486	NPC128559
Remote Similarity	0.6479	NPC254541
Remote Similarity	0.6471	NPC316889
Remote Similarity	0.6471	NPC321118
Remote Similarity	0.6444	NPC270005
Remote Similarity	0.6444	NPC208537
Remote Similarity	0.6353	NPC47135
Remote Similarity	0.6341	NPC37681
Remote Similarity	0.6338	NPC176164
Remote Similarity	0.6338	NPC189301
Remote Similarity	0.6329	NPC315897
Remote Similarity	0.6324	NPC137327
Remote Similarity	0.6264	NPC471098
Remote Similarity	0.6264	NPC173763
Remote Similarity	0.6264	NPC62263
Remote Similarity	0.625	NPC473599
Remote Similarity	0.625	NPC320598
Remote Similarity	0.6235	NPC246005
Remote Similarity	0.6234	NPC195165
Remote Similarity	0.6234	NPC306696
Remote Similarity	0.6222	NPC475801
Remote Similarity	0.6222	NPC474593
Remote Similarity	0.6216	NPC105297
Remote Similarity	0.6216	NPC327252
Remote Similarity	0.6212	NPC87359
Remote Similarity	0.6212	NPC180402
Remote Similarity	0.6211	NPC220234
Remote Similarity	0.6203	NPC477200
Remote Similarity	0.6163	NPC474312
Remote Similarity	0.6154	NPC477538
Remote Similarity	0.6154	NPC474576
Remote Similarity	0.6154	NPC474812
Remote Similarity	0.6143	NPC322573
Remote Similarity	0.6119	NPC328378
Remote Similarity	0.6047	NPC84128
Remote Similarity	0.6047	NPC53858
Remote Similarity	0.6029	NPC327239
Remote Similarity	0.6027	NPC321536
Remote Similarity	0.602	NPC301148
Remote Similarity	0.602	NPC124554
Remote Similarity	0.602	NPC5864
Remote Similarity	0.5957	NPC470283
Remote Similarity	0.5952	NPC191774
Remote Similarity	0.5952	NPC477145
Remote Similarity	0.5952	NPC473741
Remote Similarity	0.5946	NPC143722
Remote Similarity	0.5942	NPC471131
Remote Similarity	0.5934	NPC193386
Remote Similarity	0.5914	NPC315237
Remote Similarity	0.5909	NPC323180
Remote Similarity	0.59	NPC124549
Remote Similarity	0.5882	NPC474833
Remote Similarity	0.5857	NPC189178
Remote Similarity	0.5857	NPC263065
Remote Similarity	0.5854	NPC263281
Remote Similarity	0.5854	NPC178919
Remote Similarity	0.5843	NPC175419
Remote Similarity	0.5843	NPC476523
Remote Similarity	0.5833	NPC325985
Remote Similarity	0.5833	NPC38463
Remote Similarity	0.5821	NPC289484
Remote Similarity	0.5821	NPC319709
Remote Similarity	0.5814	NPC476117
Remote Similarity	0.5814	NPC476156
Remote Similarity	0.5814	NPC476243
Remote Similarity	0.5814	NPC476137
Remote Similarity	0.58	NPC198344
Remote Similarity	0.5789	NPC145627
Remote Similarity	0.5775	NPC270041
Remote Similarity	0.5769	NPC474402
Remote Similarity	0.575	NPC126779
Remote Similarity	0.5747	NPC476302
Remote Similarity	0.5743	NPC205176
Remote Similarity	0.5735	NPC227850
Remote Similarity	0.5732	NPC55274
Remote Similarity	0.573	NPC320936
Remote Similarity	0.5728	NPC67009
Remote Similarity	0.5728	NPC171734
Remote Similarity	0.5714	NPC315744
Remote Similarity	0.5714	NPC119633
Remote Similarity	0.5714	NPC323958
Remote Similarity	0.5714	NPC327250
Remote Similarity	0.5714	NPC475440
Remote Similarity	0.5714	NPC57420
Remote Similarity	0.5714	NPC321340
Remote Similarity	0.5714	NPC171698
Remote Similarity	0.5714	NPC270957
Remote Similarity	0.5698	NPC31756
Remote Similarity	0.5694	NPC327831
Remote Similarity	0.5686	NPC475918
Remote Similarity	0.5679	NPC45060
Remote Similarity	0.5679	NPC280065
Remote Similarity	0.5676	NPC190385
Remote Similarity	0.5676	NPC328447
Remote Similarity	0.5672	NPC297220
Remote Similarity	0.5672	NPC308301
Remote Similarity	0.5652	NPC162620
Remote Similarity	0.5652	NPC174246
Remote Similarity	0.5652	NPC84636
Remote Similarity	0.5652	NPC226027
Remote Similarity	0.5652	NPC43204
Remote Similarity	0.5652	NPC62045
Remote Similarity	0.5652	NPC245027
Remote Similarity	0.5641	NPC174304
Remote Similarity	0.5641	NPC325597
Remote Similarity	0.5634	NPC329495
Remote Similarity	0.5625	NPC10716
Remote Similarity	0.5625	NPC319046
Remote Similarity	0.5607	NPC471202
Remote Similarity	0.5607	NPC63191
Remote Similarity	0.56	NPC325734

Drug Structure

NPD3724 OpenBabel08211703112D 32 31 0 0 1 0 0 0 0 0999 V2000 10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 13 6 1 6 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 8 1 6 0 0 0 14 17 1 0 0 0 0 15 9 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 3 0 0 0 16 23 1 0 0 0 0 17 21 2 3 0 0 0 17 24 1 0 0 0 0 18 20 2 3 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004493
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5487313
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.25
ALogP	0.9915
MLogP	2.56
XLogP	3.407
HDA	7
HBD	4
Rotatable Bonds	23
TPSA	144.3
RO5 Violation	1