NPASS drugs

Drug Information

Drug ID:	NPD3676
Drug Name:
Molecular Formula:	C19H29N3O5
Canonical SMILES:	CN=C([C@@H](N=C([C@@H](CC(=NO)O)CC(C)C)O)Cc1ccc(cc1)OC)O
Standard InCHI:	InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
Standard InCHIKey:	QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3676

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	112
0.1-0.2	773
0.2-0.3	3081
0.3-0.4	9615
0.4-0.5	3898
0.5-0.6	9167
0.6-0.7	3884
0.7-0.8	313
0.8-0.85	39
0.85-0.9	8
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	0.8607	NPC43275
High Similarity	0.8583	NPC317254
High Similarity	0.8559	NPC166837
High Similarity	0.8537	NPC53596
High Similarity	0.8537	NPC17388
High Similarity	0.8537	NPC471308
High Similarity	0.8537	NPC160120
High Similarity	0.8537	NPC289330
Intermediate Similarity	0.8347	NPC118202
Intermediate Similarity	0.8346	NPC62101
Intermediate Similarity	0.8346	NPC95733
Intermediate Similarity	0.8333	NPC471314
Intermediate Similarity	0.8333	NPC471315
Intermediate Similarity	0.8321	NPC470392
Intermediate Similarity	0.8306	NPC283760
Intermediate Similarity	0.8296	NPC212850
Intermediate Similarity	0.8296	NPC189724
Intermediate Similarity	0.8296	NPC83289
Intermediate Similarity	0.8281	NPC29477
Intermediate Similarity	0.8268	NPC211218
Intermediate Similarity	0.8244	NPC114102
Intermediate Similarity	0.824	NPC321133
Intermediate Similarity	0.824	NPC263835
Intermediate Similarity	0.8182	NPC471953
Intermediate Similarity	0.8182	NPC274732
Intermediate Similarity	0.8167	NPC474149
Intermediate Similarity	0.8154	NPC153990
Intermediate Similarity	0.8154	NPC251571
Intermediate Similarity	0.8145	NPC311737
Intermediate Similarity	0.8145	NPC38458
Intermediate Similarity	0.8136	NPC231705
Intermediate Similarity	0.8102	NPC474128
Intermediate Similarity	0.8083	NPC258056
Intermediate Similarity	0.8077	NPC301713
Intermediate Similarity	0.8065	NPC258992
Intermediate Similarity	0.8065	NPC82963
Intermediate Similarity	0.806	NPC218530
Intermediate Similarity	0.8058	NPC247298
Intermediate Similarity	0.8045	NPC130595
Intermediate Similarity	0.8045	NPC214869
Intermediate Similarity	0.8045	NPC93882
Intermediate Similarity	0.803	NPC195749
Intermediate Similarity	0.803	NPC35961
Intermediate Similarity	0.803	NPC52029
Intermediate Similarity	0.8015	NPC191302
Intermediate Similarity	0.8	NPC309982
Intermediate Similarity	0.8	NPC97811
Intermediate Similarity	0.7985	NPC313737
Intermediate Similarity	0.7985	NPC285078
Intermediate Similarity	0.7985	NPC6854
Intermediate Similarity	0.7984	NPC303370
Intermediate Similarity	0.797	NPC255550
Intermediate Similarity	0.797	NPC308885
Intermediate Similarity	0.7969	NPC474862
Intermediate Similarity	0.7955	NPC155838
Intermediate Similarity	0.7943	NPC132771
Intermediate Similarity	0.7943	NPC245974
Intermediate Similarity	0.7917	NPC142297
Intermediate Similarity	0.7883	NPC312770
Intermediate Similarity	0.7883	NPC41473
Intermediate Similarity	0.7883	NPC204848
Intermediate Similarity	0.7883	NPC160607
Intermediate Similarity	0.7883	NPC14600
Intermediate Similarity	0.7881	NPC178902
Intermediate Similarity	0.7879	NPC186898
Intermediate Similarity	0.7857	NPC323948
Intermediate Similarity	0.7851	NPC146530
Intermediate Similarity	0.7826	NPC299583
Intermediate Similarity	0.7823	NPC26524
Intermediate Similarity	0.7812	NPC41801
Intermediate Similarity	0.7808	NPC207675
Intermediate Similarity	0.7808	NPC212699
Intermediate Similarity	0.7778	NPC97870
Intermediate Similarity	0.7778	NPC247018
Intermediate Similarity	0.7778	NPC307123
Intermediate Similarity	0.777	NPC477837
Intermediate Similarity	0.777	NPC477838
Intermediate Similarity	0.7762	NPC324081
Intermediate Similarity	0.7752	NPC83279
Intermediate Similarity	0.775	NPC42383
Intermediate Similarity	0.7744	NPC99798
Intermediate Similarity	0.7744	NPC157740
Intermediate Similarity	0.7744	NPC296712
Intermediate Similarity	0.7734	NPC256369
Intermediate Similarity	0.7705	NPC24101
Intermediate Similarity	0.7705	NPC96224
Intermediate Similarity	0.7687	NPC147247
Intermediate Similarity	0.7687	NPC246974
Intermediate Similarity	0.7669	NPC251466
Intermediate Similarity	0.7669	NPC156944
Intermediate Similarity	0.7661	NPC21890
Intermediate Similarity	0.766	NPC222039
Intermediate Similarity	0.766	NPC100478
Intermediate Similarity	0.7655	NPC258222
Intermediate Similarity	0.7639	NPC277857
Intermediate Similarity	0.7639	NPC115144
Intermediate Similarity	0.763	NPC470706
Intermediate Similarity	0.7627	NPC100870
Intermediate Similarity	0.7622	NPC5462
Intermediate Similarity	0.7612	NPC41331
Intermediate Similarity	0.7612	NPC291449
Intermediate Similarity	0.7609	NPC6570
Intermediate Similarity	0.7606	NPC178466
Intermediate Similarity	0.7606	NPC63628
Intermediate Similarity	0.7603	NPC470393
Intermediate Similarity	0.7597	NPC319950
Intermediate Similarity	0.7597	NPC268572
Intermediate Similarity	0.7594	NPC71105
Intermediate Similarity	0.7594	NPC170583
Intermediate Similarity	0.7594	NPC152186
Intermediate Similarity	0.7594	NPC182147
Intermediate Similarity	0.7594	NPC246133
Intermediate Similarity	0.7594	NPC207541
Intermediate Similarity	0.7574	NPC326966
Intermediate Similarity	0.7571	NPC296898
Intermediate Similarity	0.7561	NPC153690
Intermediate Similarity	0.7561	NPC201959
Intermediate Similarity	0.7556	NPC478147
Intermediate Similarity	0.7556	NPC469977
Intermediate Similarity	0.7541	NPC113457
Intermediate Similarity	0.7521	NPC108875
Intermediate Similarity	0.7521	NPC38079
Intermediate Similarity	0.7519	NPC300955
Intermediate Similarity	0.7518	NPC244866
Intermediate Similarity	0.7517	NPC319320
Intermediate Similarity	0.7517	NPC287757
Intermediate Similarity	0.75	NPC275027
Intermediate Similarity	0.75	NPC474272
Intermediate Similarity	0.75	NPC471316
Intermediate Similarity	0.75	NPC254610
Intermediate Similarity	0.7483	NPC47672
Intermediate Similarity	0.7482	NPC64205
Intermediate Similarity	0.748	NPC186469
Intermediate Similarity	0.748	NPC142599
Intermediate Similarity	0.7464	NPC169766
Intermediate Similarity	0.745	NPC156311
Intermediate Similarity	0.745	NPC56635
Intermediate Similarity	0.7447	NPC197921
Intermediate Similarity	0.7445	NPC45191
Intermediate Similarity	0.7444	NPC13020
Intermediate Similarity	0.7444	NPC140359
Intermediate Similarity	0.7442	NPC120075
Intermediate Similarity	0.7426	NPC471321
Intermediate Similarity	0.7426	NPC471306
Intermediate Similarity	0.7426	NPC325651
Intermediate Similarity	0.7424	NPC27581
Intermediate Similarity	0.7424	NPC142577
Intermediate Similarity	0.7419	NPC75440
Intermediate Similarity	0.7415	NPC109968
Intermediate Similarity	0.7414	NPC321956
Intermediate Similarity	0.7407	NPC476353
Intermediate Similarity	0.7407	NPC218323
Intermediate Similarity	0.7394	NPC469360
Intermediate Similarity	0.7394	NPC91953
Intermediate Similarity	0.7385	NPC122009
Intermediate Similarity	0.7379	NPC313414
Intermediate Similarity	0.7377	NPC88267
Intermediate Similarity	0.7377	NPC224610
Intermediate Similarity	0.7377	NPC194390
Intermediate Similarity	0.7377	NPC113326
Intermediate Similarity	0.7376	NPC193528
Intermediate Similarity	0.7373	NPC25565
Intermediate Similarity	0.7372	NPC474091
Intermediate Similarity	0.7368	NPC298486
Intermediate Similarity	0.7348	NPC183262
Intermediate Similarity	0.7347	NPC471032
Intermediate Similarity	0.7347	NPC470935
Intermediate Similarity	0.7343	NPC275150
Intermediate Similarity	0.7343	NPC204546
Intermediate Similarity	0.7339	NPC233320
Intermediate Similarity	0.7333	NPC233926
Intermediate Similarity	0.7333	NPC320242
Intermediate Similarity	0.7328	NPC71853
Intermediate Similarity	0.732	NPC472923
Intermediate Similarity	0.7319	NPC329595
Intermediate Similarity	0.7319	NPC326599
Intermediate Similarity	0.7315	NPC127402
Intermediate Similarity	0.7311	NPC475439
Intermediate Similarity	0.7311	NPC473501
Intermediate Similarity	0.7308	NPC283468
Intermediate Similarity	0.7303	NPC206736
Intermediate Similarity	0.7303	NPC195766
Intermediate Similarity	0.7302	NPC137685
Intermediate Similarity	0.7297	NPC182119
Intermediate Similarity	0.7295	NPC192596
Intermediate Similarity	0.7295	NPC305205
Intermediate Similarity	0.7293	NPC211992
Intermediate Similarity	0.7292	NPC266741
Intermediate Similarity	0.7288	NPC471581
Intermediate Similarity	0.7287	NPC37302
Intermediate Similarity	0.7286	NPC282477
Intermediate Similarity	0.7286	NPC284855
Intermediate Similarity	0.7286	NPC473463
Intermediate Similarity	0.7273	NPC289381
Intermediate Similarity	0.7273	NPC155847
Intermediate Similarity	0.7273	NPC168861
Intermediate Similarity	0.7273	NPC254700
Intermediate Similarity	0.7266	NPC141003
Intermediate Similarity	0.7266	NPC328070
Intermediate Similarity	0.7266	NPC118419

Drug Structure

NPD3676 OpenBabel08211703112D 31 31 0 0 1 0 0 0 0 0999 V2000 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 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 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 14 9 1 1 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 10 1 6 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 3 0 0 0 17 23 1 0 0 0 0 18 21 2 3 0 0 0 18 24 1 0 0 0 0 19 20 2 3 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003717
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128564
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.21
ALogP	-0.2162
MLogP	2.67
XLogP	3.49
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	127.23
RO5 Violation	0