NPASS drugs

Drug Information

Drug ID:	NPD2945
Drug Name:
Molecular Formula:	C18H21F4N3O6S
Canonical SMILES:	FC(C(Oc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)C[C@@]1(C)N=C(N=C1O)O)(F)F)F
Standard InCHI:	InChI=1S/C18H21F4N3O6S/c1-17(15(26)23-16(27)24-17)10-32(28,29)25-8-6-12(7-9-25)30-11-2-4-13(5-3-11)31-18(21,22)14(19)20/h2-5,12,14H,6-10H2,1H3,(H2,23,24,26,27)/t17-/m1/s1
Standard InCHIKey:	SBVAXUGOISPYPX-QGZVFWFLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2945

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	127
0.1-0.2	1689
0.2-0.3	9569
0.3-0.4	4934
0.4-0.5	11478
0.5-0.6	3014
0.6-0.7	78
0.7-0.8	1
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	0.7174	NPC95977
Remote Similarity	0.6909	NPC315257
Remote Similarity	0.671	NPC274732
Remote Similarity	0.6625	NPC83289
Remote Similarity	0.6625	NPC212850
Remote Similarity	0.6625	NPC189724
Remote Similarity	0.6603	NPC471953
Remote Similarity	0.6513	NPC328267
Remote Similarity	0.6497	NPC247018
Remote Similarity	0.6497	NPC97870
Remote Similarity	0.6497	NPC307123
Remote Similarity	0.6467	NPC263835
Remote Similarity	0.6463	NPC247298
Remote Similarity	0.6438	NPC307682
Remote Similarity	0.6386	NPC245974
Remote Similarity	0.6377	NPC313918
Remote Similarity	0.6323	NPC29477
Remote Similarity	0.6291	NPC256369
Remote Similarity	0.6291	NPC43275
Remote Similarity	0.6289	NPC470392
Remote Similarity	0.628	NPC123761
Remote Similarity	0.6258	NPC36434
Remote Similarity	0.6258	NPC95733
Remote Similarity	0.6258	NPC62101
Remote Similarity	0.6257	NPC206372
Remote Similarity	0.6257	NPC203424
Remote Similarity	0.6228	NPC189908
Remote Similarity	0.622	NPC298821
Remote Similarity	0.6218	NPC141739
Remote Similarity	0.6218	NPC320242
Remote Similarity	0.6218	NPC136112
Remote Similarity	0.6194	NPC211218
Remote Similarity	0.6193	NPC254700
Remote Similarity	0.6181	NPC41594
Remote Similarity	0.6176	NPC258222
Remote Similarity	0.6173	NPC237227
Remote Similarity	0.6168	NPC161155
Remote Similarity	0.6168	NPC136951
Remote Similarity	0.6168	NPC97004
Remote Similarity	0.6154	NPC277857
Remote Similarity	0.6154	NPC115144
Remote Similarity	0.6149	NPC169766
Remote Similarity	0.6144	NPC471308
Remote Similarity	0.6144	NPC53596
Remote Similarity	0.6144	NPC17388
Remote Similarity	0.6144	NPC321133
Remote Similarity	0.6144	NPC160120
Remote Similarity	0.6144	NPC289330
Remote Similarity	0.614	NPC47672
Remote Similarity	0.6131	NPC97282
Remote Similarity	0.6129	NPC471314
Remote Similarity	0.6129	NPC471315
Remote Similarity	0.6124	NPC208280
Remote Similarity	0.6121	NPC477837
Remote Similarity	0.6121	NPC477838
Remote Similarity	0.6101	NPC471321
Remote Similarity	0.6101	NPC471306
Remote Similarity	0.6098	NPC321285
Remote Similarity	0.6095	NPC132771
Remote Similarity	0.6093	NPC258992
Remote Similarity	0.6085	NPC477526
Remote Similarity	0.6081	NPC166837
Remote Similarity	0.608	NPC59028
Remote Similarity	0.608	NPC92191
Remote Similarity	0.6053	NPC323948
Remote Similarity	0.6049	NPC105541
Remote Similarity	0.6047	NPC274026
Remote Similarity	0.6039	NPC41801
Remote Similarity	0.6036	NPC313414
Remote Similarity	0.6034	NPC233926
Remote Similarity	0.6034	NPC156311
Remote Similarity	0.6026	NPC303370
Remote Similarity	0.6013	NPC5932
Remote Similarity	0.6012	NPC63628
Remote Similarity	0.6012	NPC178466
Remote Similarity	0.6	NPC86966
Remote Similarity	0.6	NPC231163
Remote Similarity	0.6	NPC318591
Remote Similarity	0.6	NPC83279
Remote Similarity	0.5989	NPC22014
Remote Similarity	0.5988	NPC204546
Remote Similarity	0.5988	NPC195814
Remote Similarity	0.5988	NPC109968
Remote Similarity	0.5977	NPC133011
Remote Similarity	0.5977	NPC82285
Remote Similarity	0.596	NPC142319
Remote Similarity	0.5943	NPC212699
Remote Similarity	0.5943	NPC207675
Remote Similarity	0.5943	NPC56635
Remote Similarity	0.5941	NPC130926
Remote Similarity	0.5938	NPC186898
Remote Similarity	0.5938	NPC251571
Remote Similarity	0.5935	NPC112823
Remote Similarity	0.593	NPC471032
Remote Similarity	0.593	NPC470935
Remote Similarity	0.5926	NPC329731
Remote Similarity	0.5926	NPC114102
Remote Similarity	0.5926	NPC4910
Remote Similarity	0.5917	NPC135349
Remote Similarity	0.5912	NPC198741
Remote Similarity	0.5912	NPC157213
Remote Similarity	0.5909	NPC283616
Remote Similarity	0.5904	NPC160607
Remote Similarity	0.5904	NPC204848
Remote Similarity	0.5904	NPC41473
Remote Similarity	0.5904	NPC312770
Remote Similarity	0.5904	NPC14600
Remote Similarity	0.5897	NPC477527
Remote Similarity	0.5897	NPC318357
Remote Similarity	0.5896	NPC114659
Remote Similarity	0.5896	NPC139699
Remote Similarity	0.5894	NPC26524
Remote Similarity	0.5892	NPC49353
Remote Similarity	0.589	NPC17537
Remote Similarity	0.589	NPC470393
Remote Similarity	0.5878	NPC146530
Remote Similarity	0.5875	NPC218323
Remote Similarity	0.5874	NPC307039
Remote Similarity	0.5868	NPC299583
Remote Similarity	0.5867	NPC266932
Remote Similarity	0.5866	NPC472923
Remote Similarity	0.5864	NPC52029
Remote Similarity	0.5864	NPC195749
Remote Similarity	0.5864	NPC35961
Remote Similarity	0.5862	NPC192596
Remote Similarity	0.5854	NPC132308
Remote Similarity	0.5852	NPC23837
Remote Similarity	0.5847	NPC474881
Remote Similarity	0.5833	NPC232295
Remote Similarity	0.5829	NPC123011
Remote Similarity	0.5829	NPC474560
Remote Similarity	0.5829	NPC256689
Remote Similarity	0.5828	NPC474920
Remote Similarity	0.5827	NPC318429
Remote Similarity	0.5824	NPC78530
Remote Similarity	0.5823	NPC204535
Remote Similarity	0.5823	NPC46586
Remote Similarity	0.5822	NPC38079
Remote Similarity	0.5822	NPC108875
Remote Similarity	0.5817	NPC317254
Remote Similarity	0.5813	NPC476249
Remote Similarity	0.581	NPC67080
Remote Similarity	0.5802	NPC155838
Remote Similarity	0.5801	NPC473502
Remote Similarity	0.58	NPC46844
Remote Similarity	0.5799	NPC474128
Remote Similarity	0.5796	NPC324702
Remote Similarity	0.5793	NPC214869
Remote Similarity	0.5793	NPC51633
Remote Similarity	0.5789	NPC128237
Remote Similarity	0.5789	NPC264782
Remote Similarity	0.5789	NPC83790
Remote Similarity	0.5786	NPC307020
Remote Similarity	0.5786	NPC315632
Remote Similarity	0.5786	NPC474130
Remote Similarity	0.5786	NPC255253
Remote Similarity	0.578	NPC324081
Remote Similarity	0.5776	NPC171533
Remote Similarity	0.5776	NPC301713
Remote Similarity	0.5772	NPC309982
Remote Similarity	0.5769	NPC32152
Remote Similarity	0.5769	NPC186617
Remote Similarity	0.5767	NPC470706
Remote Similarity	0.5765	NPC100478
Remote Similarity	0.5765	NPC222039
Remote Similarity	0.5763	NPC18249
Remote Similarity	0.5763	NPC305700
Remote Similarity	0.5763	NPC197741
Remote Similarity	0.5763	NPC10221
Remote Similarity	0.5763	NPC187028
Remote Similarity	0.5763	NPC140915
Remote Similarity	0.5759	NPC57751
Remote Similarity	0.5756	NPC9373
Remote Similarity	0.5754	NPC475326
Remote Similarity	0.5752	NPC118202
Remote Similarity	0.575	NPC25817
Remote Similarity	0.5747	NPC76412
Remote Similarity	0.5746	NPC314725
Remote Similarity	0.5746	NPC313375
Remote Similarity	0.5746	NPC50380
Remote Similarity	0.5746	NPC179250
Remote Similarity	0.5744	NPC184933
Remote Similarity	0.5744	NPC59827
Remote Similarity	0.5743	NPC473653
Remote Similarity	0.5743	NPC231705
Remote Similarity	0.5742	NPC311737
Remote Similarity	0.5742	NPC38458
Remote Similarity	0.5741	NPC198798
Remote Similarity	0.5741	NPC191302
Remote Similarity	0.5741	NPC153990
Remote Similarity	0.574	NPC168861
Remote Similarity	0.5738	NPC473693
Remote Similarity	0.5738	NPC471568
Remote Similarity	0.5738	NPC329717
Remote Similarity	0.5733	NPC474272
Remote Similarity	0.5732	NPC474131
Remote Similarity	0.5732	NPC308885
Remote Similarity	0.5732	NPC255550
Remote Similarity	0.573	NPC287757
Remote Similarity	0.573	NPC319320

Drug Structure

NPD2945 OpenBabel08211702562D 34 36 0 0 1 0 0 0 0 0999 V2000 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 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 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -3.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -4.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 1.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 2.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 2.9894 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 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 1.1880 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 2.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 16 27 1 0 0 0 0 17 1 1 6 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 29 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11641563
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.11
ALogP	-0.3737
MLogP	1.9
XLogP	2.701
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	129.4
RO5 Violation	0