NPASS drugs

Drug Information

Drug ID:	NPD3823
Drug Name:	tidembersat
Molecular Formula:	C20H19F2NO4
Canonical SMILES:	Fc1cc(F)cc(c1)C(=N[C@H]1c2cc(ccc2OC([C@@H]1O)(C)C)C(=O)C)O
Standard InCHI:	InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1
Standard InCHIKey:	NWHCDESSIHFNIJ-ZWKOTPCHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3823

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	187
0.1-0.2	925
0.2-0.3	2667
0.3-0.4	7782
0.4-0.5	4679
0.5-0.6	6147
0.6-0.7	7834
0.7-0.8	669
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	0.7711	NPC184053
Intermediate Similarity	0.7674	NPC244577
Intermediate Similarity	0.7674	NPC263384
Intermediate Similarity	0.7674	NPC472422
Intermediate Similarity	0.7674	NPC472420
Intermediate Similarity	0.7674	NPC471676
Intermediate Similarity	0.7622	NPC471316
Intermediate Similarity	0.7588	NPC153644
Intermediate Similarity	0.7586	NPC7989
Intermediate Similarity	0.7586	NPC223701
Intermediate Similarity	0.7586	NPC472583
Intermediate Similarity	0.7572	NPC471677
Intermediate Similarity	0.7544	NPC14875
Intermediate Similarity	0.7543	NPC477958
Intermediate Similarity	0.7541	NPC327005
Intermediate Similarity	0.7529	NPC35567
Intermediate Similarity	0.7529	NPC171651
Intermediate Similarity	0.7529	NPC475790
Intermediate Similarity	0.7529	NPC473996
Intermediate Similarity	0.7529	NPC243171
Intermediate Similarity	0.7514	NPC58661
Intermediate Similarity	0.7486	NPC469405
Intermediate Similarity	0.7486	NPC293286
Intermediate Similarity	0.7471	NPC254412
Intermediate Similarity	0.7471	NPC474772
Intermediate Similarity	0.7471	NPC474021
Intermediate Similarity	0.7471	NPC472636
Intermediate Similarity	0.7471	NPC262039
Intermediate Similarity	0.7471	NPC262038
Intermediate Similarity	0.7471	NPC474023
Intermediate Similarity	0.7471	NPC319910
Intermediate Similarity	0.7471	NPC474744
Intermediate Similarity	0.7471	NPC472580
Intermediate Similarity	0.7471	NPC278476
Intermediate Similarity	0.7471	NPC472423
Intermediate Similarity	0.7457	NPC472628
Intermediate Similarity	0.7457	NPC89442
Intermediate Similarity	0.7443	NPC477530
Intermediate Similarity	0.7443	NPC48579
Intermediate Similarity	0.7443	NPC304207
Intermediate Similarity	0.7443	NPC470681
Intermediate Similarity	0.7443	NPC207809
Intermediate Similarity	0.7443	NPC217706
Intermediate Similarity	0.7443	NPC259710
Intermediate Similarity	0.7442	NPC472627
Intermediate Similarity	0.7429	NPC327269
Intermediate Similarity	0.7429	NPC161881
Intermediate Similarity	0.7429	NPC150123
Intermediate Similarity	0.7429	NPC217149
Intermediate Similarity	0.7429	NPC10807
Intermediate Similarity	0.7429	NPC216035
Intermediate Similarity	0.7429	NPC244583
Intermediate Similarity	0.7429	NPC477957
Intermediate Similarity	0.7429	NPC138288
Intermediate Similarity	0.7429	NPC285623
Intermediate Similarity	0.7429	NPC476238
Intermediate Similarity	0.7429	NPC56232
Intermediate Similarity	0.7429	NPC31627
Intermediate Similarity	0.7427	NPC87486
Intermediate Similarity	0.7427	NPC474044
Intermediate Similarity	0.7427	NPC124780
Intermediate Similarity	0.7414	NPC472421
Intermediate Similarity	0.7414	NPC105136
Intermediate Similarity	0.7412	NPC313414
Intermediate Similarity	0.7401	NPC78492
Intermediate Similarity	0.7401	NPC10754
Intermediate Similarity	0.7401	NPC208152
Intermediate Similarity	0.7401	NPC20530
Intermediate Similarity	0.7401	NPC215917
Intermediate Similarity	0.7399	NPC478189
Intermediate Similarity	0.7386	NPC248793
Intermediate Similarity	0.7386	NPC180301
Intermediate Similarity	0.7384	NPC316769
Intermediate Similarity	0.7384	NPC472629
Intermediate Similarity	0.7384	NPC474302
Intermediate Similarity	0.7374	NPC471976
Intermediate Similarity	0.7371	NPC471675
Intermediate Similarity	0.7371	NPC477897
Intermediate Similarity	0.7371	NPC56635
Intermediate Similarity	0.7371	NPC328740
Intermediate Similarity	0.7371	NPC289774
Intermediate Similarity	0.7371	NPC209846
Intermediate Similarity	0.7368	NPC290404
Intermediate Similarity	0.7356	NPC88886
Intermediate Similarity	0.7356	NPC104172
Intermediate Similarity	0.7345	NPC111341
Intermediate Similarity	0.7345	NPC304745
Intermediate Similarity	0.7341	NPC473133
Intermediate Similarity	0.7341	NPC51070
Intermediate Similarity	0.7341	NPC47388
Intermediate Similarity	0.7341	NPC85773
Intermediate Similarity	0.7341	NPC470670
Intermediate Similarity	0.7341	NPC91902
Intermediate Similarity	0.7341	NPC222298
Intermediate Similarity	0.7333	NPC3629
Intermediate Similarity	0.733	NPC256141
Intermediate Similarity	0.733	NPC210597
Intermediate Similarity	0.7326	NPC209040
Intermediate Similarity	0.7326	NPC470890
Intermediate Similarity	0.7314	NPC61258
Intermediate Similarity	0.7314	NPC177308
Intermediate Similarity	0.7314	NPC124478
Intermediate Similarity	0.731	NPC147145
Intermediate Similarity	0.7301	NPC939
Intermediate Similarity	0.7299	NPC10097
Intermediate Similarity	0.7293	NPC474034
Intermediate Similarity	0.7293	NPC474033
Intermediate Similarity	0.7288	NPC268193
Intermediate Similarity	0.7288	NPC311579
Intermediate Similarity	0.7288	NPC20907
Intermediate Similarity	0.7288	NPC326592
Intermediate Similarity	0.7288	NPC88983
Intermediate Similarity	0.7288	NPC209760
Intermediate Similarity	0.7288	NPC236756
Intermediate Similarity	0.7288	NPC109594
Intermediate Similarity	0.7288	NPC100134
Intermediate Similarity	0.7288	NPC112701
Intermediate Similarity	0.7288	NPC244250
Intermediate Similarity	0.7283	NPC470019
Intermediate Similarity	0.7278	NPC475784
Intermediate Similarity	0.7273	NPC207675
Intermediate Similarity	0.7273	NPC212699
Intermediate Similarity	0.7273	NPC471229
Intermediate Similarity	0.7267	NPC316816
Intermediate Similarity	0.7267	NPC478086
Intermediate Similarity	0.7267	NPC106985
Intermediate Similarity	0.7267	NPC39329
Intermediate Similarity	0.7267	NPC214166
Intermediate Similarity	0.7267	NPC310130
Intermediate Similarity	0.7267	NPC164980
Intermediate Similarity	0.7267	NPC149026
Intermediate Similarity	0.7267	NPC68104
Intermediate Similarity	0.7267	NPC257097
Intermediate Similarity	0.7267	NPC150408
Intermediate Similarity	0.7267	NPC175504
Intermediate Similarity	0.7267	NPC18585
Intermediate Similarity	0.7267	NPC91560
Intermediate Similarity	0.7267	NPC75049
Intermediate Similarity	0.7267	NPC132771
Intermediate Similarity	0.7267	NPC221432
Intermediate Similarity	0.7267	NPC143896
Intermediate Similarity	0.7267	NPC166138
Intermediate Similarity	0.7267	NPC169591
Intermediate Similarity	0.7263	NPC474055
Intermediate Similarity	0.7263	NPC23817
Intermediate Similarity	0.7263	NPC27337
Intermediate Similarity	0.7263	NPC472598
Intermediate Similarity	0.7263	NPC291508
Intermediate Similarity	0.7257	NPC307052
Intermediate Similarity	0.7257	NPC5173
Intermediate Similarity	0.7257	NPC139966
Intermediate Similarity	0.7253	NPC124038
Intermediate Similarity	0.7247	NPC321779
Intermediate Similarity	0.7247	NPC471116
Intermediate Similarity	0.7247	NPC476169
Intermediate Similarity	0.7241	NPC211466
Intermediate Similarity	0.7241	NPC122828
Intermediate Similarity	0.7241	NPC476182
Intermediate Similarity	0.7241	NPC44721
Intermediate Similarity	0.7241	NPC176869
Intermediate Similarity	0.7241	NPC110303
Intermediate Similarity	0.7241	NPC40086
Intermediate Similarity	0.7241	NPC472918
Intermediate Similarity	0.7241	NPC23728
Intermediate Similarity	0.7241	NPC473077
Intermediate Similarity	0.7241	NPC296998
Intermediate Similarity	0.7241	NPC3779
Intermediate Similarity	0.7238	NPC30655
Intermediate Similarity	0.7238	NPC472632
Intermediate Similarity	0.7238	NPC74854
Intermediate Similarity	0.7238	NPC45124
Intermediate Similarity	0.7238	NPC474038
Intermediate Similarity	0.7238	NPC472634
Intermediate Similarity	0.7236	NPC257266
Intermediate Similarity	0.7228	NPC129578
Intermediate Similarity	0.7225	NPC224714
Intermediate Similarity	0.7225	NPC473013
Intermediate Similarity	0.7225	NPC131568
Intermediate Similarity	0.7225	NPC131579
Intermediate Similarity	0.7225	NPC197252
Intermediate Similarity	0.7225	NPC473015
Intermediate Similarity	0.7225	NPC236766
Intermediate Similarity	0.7222	NPC473990
Intermediate Similarity	0.7222	NPC71205
Intermediate Similarity	0.7222	NPC22192
Intermediate Similarity	0.7216	NPC267117
Intermediate Similarity	0.7216	NPC472633
Intermediate Similarity	0.7216	NPC180351
Intermediate Similarity	0.7212	NPC470392
Intermediate Similarity	0.7209	NPC228504
Intermediate Similarity	0.7209	NPC220998
Intermediate Similarity	0.7209	NPC296917
Intermediate Similarity	0.7209	NPC328164
Intermediate Similarity	0.7209	NPC324436
Intermediate Similarity	0.7209	NPC10937
Intermediate Similarity	0.7209	NPC148757
Intermediate Similarity	0.7209	NPC182852
Intermediate Similarity	0.7209	NPC144499
Intermediate Similarity	0.7209	NPC227579
Intermediate Similarity	0.7209	NPC166934

Drug Structure

NPD3823 OpenBabel08211704332D 29 31 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.0000 4.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -5.1962 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 F 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 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 24 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 20 1 0 0 0 0 18 25 1 6 0 0 0 19 23 2 3 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.13
ALogP	0.3907
MLogP	2.89
XLogP	3.59
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	79.12
RO5 Violation	0