NPASS drugs

Drug Information

Drug ID:	NPD1772
Drug Name:
Molecular Formula:	C15H22N2O5
Canonical SMILES:	O/N=C(/c1ccc(cc1OC)OC)CN=C(OC(C)(C)C)O
Standard InCHI:	InChI=1S/C15H22N2O5/c1-15(2,3)22-14(18)16-9-12(17-19)11-7-6-10(20-4)8-13(11)21-5/h6-8,19H,9H2,1-5H3,(H,16,18)/b17-12+
Standard InCHIKey:	FUHBRBIMEJUOSB-SFQUDFHCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1772

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	124
0.1-0.2	994
0.2-0.3	4618
0.3-0.4	8630
0.4-0.5	3917
0.5-0.6	8261
0.6-0.7	4160
0.7-0.8	186
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	0.7895	NPC43275
Intermediate Similarity	0.7883	NPC29477
Intermediate Similarity	0.7868	NPC211218
Intermediate Similarity	0.781	NPC95733
Intermediate Similarity	0.781	NPC62101
Intermediate Similarity	0.7724	NPC296898
Intermediate Similarity	0.7692	NPC166837
Intermediate Similarity	0.7632	NPC276665
Intermediate Similarity	0.7632	NPC265473
Intermediate Similarity	0.7597	NPC309982
Intermediate Similarity	0.7574	NPC471308
Intermediate Similarity	0.7574	NPC289330
Intermediate Similarity	0.7574	NPC263835
Intermediate Similarity	0.7574	NPC17388
Intermediate Similarity	0.7574	NPC53596
Intermediate Similarity	0.7574	NPC160120
Intermediate Similarity	0.7564	NPC195766
Intermediate Similarity	0.7564	NPC206736
Intermediate Similarity	0.7517	NPC63628
Intermediate Similarity	0.7517	NPC178466
Intermediate Similarity	0.7485	NPC474051
Intermediate Similarity	0.7468	NPC127402
Intermediate Similarity	0.7468	NPC474560
Intermediate Similarity	0.7463	NPC464
Intermediate Similarity	0.7463	NPC185541
Intermediate Similarity	0.7417	NPC313414
Intermediate Similarity	0.7415	NPC254610
Intermediate Similarity	0.741	NPC471314
Intermediate Similarity	0.741	NPC471315
Intermediate Similarity	0.7407	NPC85292
Intermediate Similarity	0.7407	NPC229147
Intermediate Similarity	0.7407	NPC54507
Intermediate Similarity	0.7383	NPC474128
Intermediate Similarity	0.7378	NPC228040
Intermediate Similarity	0.7348	NPC106141
Intermediate Similarity	0.7333	NPC303370
Intermediate Similarity	0.7325	NPC107602
Intermediate Similarity	0.7324	NPC301713
Intermediate Similarity	0.731	NPC470392
Intermediate Similarity	0.7305	NPC105513
Intermediate Similarity	0.7299	NPC131118
Intermediate Similarity	0.7296	NPC329837
Intermediate Similarity	0.7279	NPC203113
Intermediate Similarity	0.7273	NPC291847
Intermediate Similarity	0.7273	NPC157740
Intermediate Similarity	0.7273	NPC99798
Intermediate Similarity	0.7273	NPC191302
Intermediate Similarity	0.7273	NPC153990
Intermediate Similarity	0.7273	NPC251571
Intermediate Similarity	0.7252	NPC186469
Intermediate Similarity	0.7248	NPC299583
Intermediate Similarity	0.7241	NPC114102
Intermediate Similarity	0.7234	NPC474160
Intermediate Similarity	0.7222	NPC469977
Intermediate Similarity	0.7222	NPC246974
Intermediate Similarity	0.7222	NPC147247
Intermediate Similarity	0.7214	NPC476633
Intermediate Similarity	0.7206	NPC317254
Intermediate Similarity	0.7203	NPC156944
Intermediate Similarity	0.7203	NPC251466
Intermediate Similarity	0.72	NPC77572
Intermediate Similarity	0.72	NPC189724
Intermediate Similarity	0.72	NPC477838
Intermediate Similarity	0.72	NPC83289
Intermediate Similarity	0.72	NPC477837
Intermediate Similarity	0.72	NPC212850
Intermediate Similarity	0.7197	NPC146530
Intermediate Similarity	0.7197	NPC97811
Intermediate Similarity	0.7194	NPC321133
Intermediate Similarity	0.7192	NPC214869
Intermediate Similarity	0.7192	NPC93882
Intermediate Similarity	0.7192	NPC471953
Intermediate Similarity	0.7192	NPC130595
Intermediate Similarity	0.7183	NPC300955
Intermediate Similarity	0.7181	NPC312770
Intermediate Similarity	0.7181	NPC41473
Intermediate Similarity	0.7181	NPC204848
Intermediate Similarity	0.7181	NPC14600
Intermediate Similarity	0.7181	NPC160607
Intermediate Similarity	0.7176	NPC231705
Intermediate Similarity	0.7172	NPC262641
Intermediate Similarity	0.7172	NPC470706
Intermediate Similarity	0.7172	NPC35961
Intermediate Similarity	0.7172	NPC52029
Intermediate Similarity	0.7172	NPC195749
Intermediate Similarity	0.716	NPC189782
Intermediate Similarity	0.7153	NPC150624
Intermediate Similarity	0.7153	NPC258992
Intermediate Similarity	0.7153	NPC141090
Intermediate Similarity	0.7153	NPC41331
Intermediate Similarity	0.7153	NPC291449
Intermediate Similarity	0.7152	NPC195814
Intermediate Similarity	0.7152	NPC14005
Intermediate Similarity	0.7152	NPC226941
Intermediate Similarity	0.7152	NPC108957
Intermediate Similarity	0.7143	NPC102639
Intermediate Similarity	0.7143	NPC313737
Intermediate Similarity	0.7143	NPC258056
Intermediate Similarity	0.7143	NPC6854
Intermediate Similarity	0.7143	NPC285078
Intermediate Similarity	0.7133	NPC152186
Intermediate Similarity	0.7133	NPC246133
Intermediate Similarity	0.7133	NPC207541
Intermediate Similarity	0.7133	NPC36434
Intermediate Similarity	0.7133	NPC170583
Intermediate Similarity	0.7133	NPC182147
Intermediate Similarity	0.7133	NPC71105
Intermediate Similarity	0.7132	NPC118202
Intermediate Similarity	0.7123	NPC474491
Intermediate Similarity	0.7122	NPC172253
Intermediate Similarity	0.7122	NPC308217
Intermediate Similarity	0.7122	NPC256369
Intermediate Similarity	0.7122	NPC59561
Intermediate Similarity	0.7121	NPC142297
Intermediate Similarity	0.7117	NPC470936
Intermediate Similarity	0.7115	NPC114659
Intermediate Similarity	0.7115	NPC139699
Intermediate Similarity	0.7113	NPC38761
Intermediate Similarity	0.7113	NPC76465
Intermediate Similarity	0.7103	NPC155838
Intermediate Similarity	0.7103	NPC185066
Intermediate Similarity	0.7101	NPC323948
Intermediate Similarity	0.7101	NPC474933
Intermediate Similarity	0.7101	NPC33270
Intermediate Similarity	0.7101	NPC69261
Intermediate Similarity	0.7099	NPC179250
Intermediate Similarity	0.7099	NPC50380
Intermediate Similarity	0.7099	NPC42383
Intermediate Similarity	0.7095	NPC215037
Intermediate Similarity	0.7095	NPC218530
Intermediate Similarity	0.7091	NPC182257
Intermediate Similarity	0.709	NPC474149
Intermediate Similarity	0.709	NPC168657
Intermediate Similarity	0.7089	NPC275027
Intermediate Similarity	0.7086	NPC298821
Intermediate Similarity	0.708	NPC808
Intermediate Similarity	0.7078	NPC5462
Intermediate Similarity	0.7077	NPC178902
Intermediate Similarity	0.7075	NPC274732
Intermediate Similarity	0.7073	NPC68328
Intermediate Similarity	0.7068	NPC153690
Intermediate Similarity	0.7066	NPC474902
Intermediate Similarity	0.7063	NPC283170
Intermediate Similarity	0.7063	NPC92869
Intermediate Similarity	0.7063	NPC191768
Intermediate Similarity	0.7059	NPC204120
Intermediate Similarity	0.7059	NPC26524
Intermediate Similarity	0.705	NPC5932
Intermediate Similarity	0.705	NPC63083
Intermediate Similarity	0.705	NPC74821
Intermediate Similarity	0.705	NPC96705
Intermediate Similarity	0.7047	NPC264956
Intermediate Similarity	0.7042	NPC74137
Intermediate Similarity	0.7042	NPC270326
Intermediate Similarity	0.7042	NPC100099
Intermediate Similarity	0.7042	NPC36016
Intermediate Similarity	0.7039	NPC123761
Intermediate Similarity	0.7034	NPC186898
Intermediate Similarity	0.7032	NPC132771
Intermediate Similarity	0.7027	NPC105541
Intermediate Similarity	0.7021	NPC183262
Intermediate Similarity	0.7021	NPC83279
Intermediate Similarity	0.7021	NPC163200
Intermediate Similarity	0.7019	NPC306366
Intermediate Similarity	0.7015	NPC82016
Intermediate Similarity	0.7014	NPC188022
Intermediate Similarity	0.7014	NPC113495
Intermediate Similarity	0.7014	NPC17809
Intermediate Similarity	0.7014	NPC102540
Intermediate Similarity	0.7014	NPC285040
Intermediate Similarity	0.7014	NPC103420
Intermediate Similarity	0.7014	NPC105925
Intermediate Similarity	0.7013	NPC247298
Intermediate Similarity	0.7007	NPC276737
Intermediate Similarity	0.7007	NPC180508
Intermediate Similarity	0.7007	NPC255550
Intermediate Similarity	0.7007	NPC228287
Intermediate Similarity	0.7007	NPC22610
Intermediate Similarity	0.7007	NPC308885
Intermediate Similarity	0.7006	NPC258222
Intermediate Similarity	0.7	NPC87363
Intermediate Similarity	0.7	NPC298796
Intermediate Similarity	0.7	NPC295259
Intermediate Similarity	0.7	NPC283760
Intermediate Similarity	0.7	NPC184302
Intermediate Similarity	0.7	NPC119949
Remote Similarity	0.6993	NPC472518
Remote Similarity	0.6988	NPC474881
Remote Similarity	0.6986	NPC87224
Remote Similarity	0.6986	NPC222572
Remote Similarity	0.6985	NPC280606
Remote Similarity	0.698	NPC471391
Remote Similarity	0.698	NPC284855
Remote Similarity	0.698	NPC469449
Remote Similarity	0.698	NPC471390
Remote Similarity	0.698	NPC282477
Remote Similarity	0.698	NPC473463
Remote Similarity	0.6978	NPC219070
Remote Similarity	0.6978	NPC304208
Remote Similarity	0.6978	NPC15860

Drug Structure

NPD1772 OpenBabel08211701082D 24 24 0 0 0 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.8660 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 -1.7321 0.0000 0.0000 C 0 0 0 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -1.5000 0.0000 C 0 0 0 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 3 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002087
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16740558
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.15
ALogP	0.9755
MLogP	2.34
XLogP	2.368
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	92.87
RO5 Violation	0