NPASS drugs

Drug Information

Drug ID:	NPD3058
Drug Name:
Molecular Formula:	C18H23NO3S
Canonical SMILES:	O=C1N=C(C(S1)Cc1ccc(cc1)OCC1(C)CCCCC1)O
Standard InCHI:	InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)
Standard InCHIKey:	YZFWTZACSRHJQD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3058

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	102
0.1-0.2	1036
0.2-0.3	2841
0.3-0.4	9815
0.4-0.5	4029
0.5-0.6	9444
0.6-0.7	3531
0.7-0.8	92
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	0.7879	NPC263835
Intermediate Similarity	0.7803	NPC256369
Intermediate Similarity	0.768	NPC470393
Intermediate Similarity	0.7669	NPC43275
Intermediate Similarity	0.766	NPC169766
Intermediate Similarity	0.76	NPC38079
Intermediate Similarity	0.76	NPC108875
Intermediate Similarity	0.7597	NPC166837
Intermediate Similarity	0.75	NPC303370
Intermediate Similarity	0.748	NPC113457
Intermediate Similarity	0.7464	NPC62101
Intermediate Similarity	0.7464	NPC95733
Intermediate Similarity	0.7445	NPC471314
Intermediate Similarity	0.7445	NPC471315
Intermediate Similarity	0.7442	NPC474272
Intermediate Similarity	0.7419	NPC471576
Intermediate Similarity	0.741	NPC29477
Intermediate Similarity	0.7391	NPC211218
Intermediate Similarity	0.7381	NPC192596
Intermediate Similarity	0.7343	NPC471953
Intermediate Similarity	0.7343	NPC470392
Intermediate Similarity	0.7329	NPC321285
Intermediate Similarity	0.7302	NPC51633
Intermediate Similarity	0.728	NPC100870
Intermediate Similarity	0.7279	NPC163036
Intermediate Similarity	0.7278	NPC293164
Intermediate Similarity	0.7278	NPC471394
Intermediate Similarity	0.7266	NPC473855
Intermediate Similarity	0.7239	NPC296526
Intermediate Similarity	0.7231	NPC75440
Intermediate Similarity	0.7231	NPC201959
Intermediate Similarity	0.723	NPC212850
Intermediate Similarity	0.723	NPC83289
Intermediate Similarity	0.723	NPC189724
Intermediate Similarity	0.7226	NPC17388
Intermediate Similarity	0.7226	NPC321133
Intermediate Similarity	0.7226	NPC160120
Intermediate Similarity	0.7226	NPC53596
Intermediate Similarity	0.7226	NPC471308
Intermediate Similarity	0.7226	NPC289330
Intermediate Similarity	0.7219	NPC189908
Intermediate Similarity	0.7219	NPC313414
Intermediate Similarity	0.7215	NPC67080
Intermediate Similarity	0.7194	NPC150026
Intermediate Similarity	0.7185	NPC258992
Intermediate Similarity	0.7183	NPC191302
Intermediate Similarity	0.7174	NPC83279
Intermediate Similarity	0.7174	NPC86966
Intermediate Similarity	0.7153	NPC114102
Intermediate Similarity	0.7132	NPC473393
Intermediate Similarity	0.7132	NPC323948
Intermediate Similarity	0.7132	NPC8302
Intermediate Similarity	0.7113	NPC301713
Intermediate Similarity	0.7111	NPC51345
Intermediate Similarity	0.7103	NPC247018
Intermediate Similarity	0.7103	NPC274732
Intermediate Similarity	0.7103	NPC97870
Intermediate Similarity	0.7103	NPC307123
Intermediate Similarity	0.7101	NPC41801
Intermediate Similarity	0.7101	NPC112823
Intermediate Similarity	0.7099	NPC146530
Intermediate Similarity	0.7097	NPC471581
Intermediate Similarity	0.709	NPC35344
Intermediate Similarity	0.709	NPC141003
Intermediate Similarity	0.7077	NPC135464
Intermediate Similarity	0.7077	NPC326801
Intermediate Similarity	0.7077	NPC92623
Intermediate Similarity	0.7071	NPC36016
Intermediate Similarity	0.7071	NPC100099
Intermediate Similarity	0.7068	NPC266932
Intermediate Similarity	0.7063	NPC251571
Intermediate Similarity	0.7042	NPC81641
Intermediate Similarity	0.7039	NPC247298
Intermediate Similarity	0.7037	NPC161696
Intermediate Similarity	0.7037	NPC235250
Intermediate Similarity	0.7031	NPC300166
Intermediate Similarity	0.7027	NPC307682
Intermediate Similarity	0.7023	NPC151530
Intermediate Similarity	0.7023	NPC157473
Intermediate Similarity	0.7021	NPC38761
Intermediate Similarity	0.7021	NPC255253
Intermediate Similarity	0.7021	NPC76465
Intermediate Similarity	0.7019	NPC71205
Intermediate Similarity	0.7014	NPC147247
Intermediate Similarity	0.7014	NPC246974
Intermediate Similarity	0.7014	NPC155838
Intermediate Similarity	0.7	NPC54972
Intermediate Similarity	0.7	NPC154899
Intermediate Similarity	0.7	NPC233396
Intermediate Similarity	0.7	NPC127389
Intermediate Similarity	0.7	NPC290451
Intermediate Similarity	0.7	NPC475269
Remote Similarity	0.6992	NPC474149
Remote Similarity	0.6992	NPC46844
Remote Similarity	0.6986	NPC214869
Remote Similarity	0.6977	NPC305205
Remote Similarity	0.6972	NPC86502
Remote Similarity	0.6972	NPC106914
Remote Similarity	0.6972	NPC246648
Remote Similarity	0.6972	NPC134195
Remote Similarity	0.6972	NPC197351
Remote Similarity	0.697	NPC309982
Remote Similarity	0.6966	NPC52029
Remote Similarity	0.6966	NPC195749
Remote Similarity	0.6966	NPC35961
Remote Similarity	0.6963	NPC123175
Remote Similarity	0.6963	NPC176730
Remote Similarity	0.6963	NPC26524
Remote Similarity	0.6959	NPC4910
Remote Similarity	0.6957	NPC293424
Remote Similarity	0.6957	NPC474214
Remote Similarity	0.6957	NPC474040
Remote Similarity	0.6954	NPC195814
Remote Similarity	0.695	NPC71090
Remote Similarity	0.695	NPC152946
Remote Similarity	0.6948	NPC245974
Remote Similarity	0.6947	NPC176971
Remote Similarity	0.6947	NPC231705
Remote Similarity	0.6944	NPC99798
Remote Similarity	0.6944	NPC186898
Remote Similarity	0.6944	NPC153990
Remote Similarity	0.6944	NPC157740
Remote Similarity	0.6939	NPC105541
Remote Similarity	0.6939	NPC132308
Remote Similarity	0.6936	NPC477526
Remote Similarity	0.6935	NPC321956
Remote Similarity	0.6934	NPC54507
Remote Similarity	0.6934	NPC229147
Remote Similarity	0.6934	NPC85292
Remote Similarity	0.6934	NPC19290
Remote Similarity	0.6929	NPC324702
Remote Similarity	0.6929	NPC95755
Remote Similarity	0.6929	NPC131868
Remote Similarity	0.6923	NPC12987
Remote Similarity	0.6923	NPC285040
Remote Similarity	0.6923	NPC188022
Remote Similarity	0.6923	NPC474603
Remote Similarity	0.6923	NPC102540
Remote Similarity	0.6923	NPC103420
Remote Similarity	0.6923	NPC17809
Remote Similarity	0.6923	NPC283546
Remote Similarity	0.6918	NPC249425
Remote Similarity	0.6917	NPC306045
Remote Similarity	0.6917	NPC265211
Remote Similarity	0.6917	NPC258056
Remote Similarity	0.6906	NPC295259
Remote Similarity	0.6906	NPC471449
Remote Similarity	0.6906	NPC172253
Remote Similarity	0.6906	NPC59561
Remote Similarity	0.6906	NPC474320
Remote Similarity	0.6901	NPC317769
Remote Similarity	0.6901	NPC328267
Remote Similarity	0.6901	NPC31344
Remote Similarity	0.6899	NPC307425
Remote Similarity	0.6897	NPC219923
Remote Similarity	0.6894	NPC194034
Remote Similarity	0.6894	NPC251306
Remote Similarity	0.6892	NPC218530
Remote Similarity	0.6889	NPC165646
Remote Similarity	0.6884	NPC474933
Remote Similarity	0.6884	NPC263754
Remote Similarity	0.6884	NPC183154
Remote Similarity	0.6884	NPC86947
Remote Similarity	0.6879	NPC251259
Remote Similarity	0.6875	NPC26879
Remote Similarity	0.6875	NPC275104
Remote Similarity	0.6875	NPC283049
Remote Similarity	0.6875	NPC276212
Remote Similarity	0.6875	NPC230479
Remote Similarity	0.6875	NPC50315
Remote Similarity	0.6875	NPC474476
Remote Similarity	0.6875	NPC218323
Remote Similarity	0.6875	NPC156944
Remote Similarity	0.6871	NPC130595
Remote Similarity	0.6871	NPC93882
Remote Similarity	0.687	NPC128730
Remote Similarity	0.6867	NPC204848
Remote Similarity	0.6867	NPC312770
Remote Similarity	0.6867	NPC471316
Remote Similarity	0.6867	NPC41473
Remote Similarity	0.6867	NPC160607
Remote Similarity	0.6867	NPC14600
Remote Similarity	0.6866	NPC231251
Remote Similarity	0.6866	NPC475852
Remote Similarity	0.6866	NPC137685
Remote Similarity	0.6866	NPC25067
Remote Similarity	0.6866	NPC88868
Remote Similarity	0.6861	NPC464
Remote Similarity	0.6861	NPC185541
Remote Similarity	0.686	NPC329731
Remote Similarity	0.6857	NPC93398
Remote Similarity	0.6857	NPC8283
Remote Similarity	0.6857	NPC258979
Remote Similarity	0.6855	NPC71853
Remote Similarity	0.6853	NPC114901
Remote Similarity	0.6853	NPC293701
Remote Similarity	0.6853	NPC48990
Remote Similarity	0.6853	NPC94276
Remote Similarity	0.6853	NPC109822
Remote Similarity	0.6842	NPC96224

Drug Structure

NPD3058 OpenBabel08211702562D 24 26 0 0 1 0 0 0 0 0999 V2000 5.7696 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -0.9877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1441 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -2.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 -0.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -2.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 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 14 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000431
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2750
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.14
ALogP	-0.4465
MLogP	2.89
XLogP	4.85
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	84.19
RO5 Violation	0