NPASS drugs

Drug Information

Drug ID:	NPD8090
Drug Name:
Molecular Formula:	C38H37F3O8S
Canonical SMILES:	CCCc1c(OCCCC/C=CC=C[C@@H]([C@@H](c2cccc(c2)C(F)(F)F)O)Sc2ccc3c(c2)oc(cc3=O)C(=O)O)ccc(c1O)C(=O)C
Standard InCHI:	InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1
Standard InCHIKey:	IXJCHVMUTFCRBH-SDUHDBOFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8090

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	329
0.1-0.2	1426
0.2-0.3	3179
0.3-0.4	7374
0.4-0.5	6349
0.5-0.6	3740
0.6-0.7	4921
0.7-0.8	3509
0.8-0.85	63
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	0.8197	NPC76047
Intermediate Similarity	0.8192	NPC471787
Intermediate Similarity	0.8152	NPC101399
Intermediate Similarity	0.8152	NPC11847
Intermediate Similarity	0.8152	NPC474522
Intermediate Similarity	0.8152	NPC217822
Intermediate Similarity	0.8152	NPC221288
Intermediate Similarity	0.8136	NPC304745
Intermediate Similarity	0.8136	NPC111341
Intermediate Similarity	0.8111	NPC97812
Intermediate Similarity	0.8098	NPC469344
Intermediate Similarity	0.8098	NPC280642
Intermediate Similarity	0.8098	NPC188815
Intermediate Similarity	0.8098	NPC164704
Intermediate Similarity	0.8098	NPC96605
Intermediate Similarity	0.8098	NPC218161
Intermediate Similarity	0.8098	NPC470712
Intermediate Similarity	0.8079	NPC293286
Intermediate Similarity	0.8079	NPC20907
Intermediate Similarity	0.8079	NPC268193
Intermediate Similarity	0.8079	NPC244250
Intermediate Similarity	0.8077	NPC19240
Intermediate Similarity	0.8077	NPC205824
Intermediate Similarity	0.8077	NPC139060
Intermediate Similarity	0.8077	NPC129264
Intermediate Similarity	0.8077	NPC85751
Intermediate Similarity	0.8054	NPC470714
Intermediate Similarity	0.8054	NPC470715
Intermediate Similarity	0.8054	NPC470716
Intermediate Similarity	0.8043	NPC5319
Intermediate Similarity	0.8034	NPC473241
Intermediate Similarity	0.8034	NPC207809
Intermediate Similarity	0.8034	NPC470681
Intermediate Similarity	0.8034	NPC259710
Intermediate Similarity	0.8034	NPC48579
Intermediate Similarity	0.8034	NPC217706
Intermediate Similarity	0.8034	NPC304207
Intermediate Similarity	0.8023	NPC138288
Intermediate Similarity	0.8023	NPC35567
Intermediate Similarity	0.8023	NPC56232
Intermediate Similarity	0.8023	NPC244583
Intermediate Similarity	0.8023	NPC150123
Intermediate Similarity	0.8023	NPC171651
Intermediate Similarity	0.8023	NPC10807
Intermediate Similarity	0.8023	NPC243171
Intermediate Similarity	0.8023	NPC161881
Intermediate Similarity	0.8022	NPC179198
Intermediate Similarity	0.8022	NPC66087
Intermediate Similarity	0.8022	NPC80068
Intermediate Similarity	0.8022	NPC278419
Intermediate Similarity	0.8021	NPC231787
Intermediate Similarity	0.8011	NPC48093
Intermediate Similarity	0.8011	NPC85707
Intermediate Similarity	0.8011	NPC224530
Intermediate Similarity	0.8011	NPC216496
Intermediate Similarity	0.8011	NPC129217
Intermediate Similarity	0.8011	NPC476374
Intermediate Similarity	0.8011	NPC259957
Intermediate Similarity	0.8011	NPC92589
Intermediate Similarity	0.8011	NPC159579
Intermediate Similarity	0.8	NPC92815
Intermediate Similarity	0.8	NPC123544
Intermediate Similarity	0.8	NPC75574
Intermediate Similarity	0.7989	NPC10754
Intermediate Similarity	0.7989	NPC20530
Intermediate Similarity	0.7989	NPC208152
Intermediate Similarity	0.7989	NPC78492
Intermediate Similarity	0.7989	NPC215917
Intermediate Similarity	0.7978	NPC472583
Intermediate Similarity	0.7978	NPC311579
Intermediate Similarity	0.7978	NPC236756
Intermediate Similarity	0.7978	NPC7989
Intermediate Similarity	0.7978	NPC248793
Intermediate Similarity	0.7978	NPC223701
Intermediate Similarity	0.7978	NPC180301
Intermediate Similarity	0.7967	NPC27942
Intermediate Similarity	0.7967	NPC131745
Intermediate Similarity	0.7966	NPC278476
Intermediate Similarity	0.7966	NPC328740
Intermediate Similarity	0.7966	NPC209846
Intermediate Similarity	0.7966	NPC295650
Intermediate Similarity	0.7966	NPC262038
Intermediate Similarity	0.7966	NPC319910
Intermediate Similarity	0.7966	NPC254412
Intermediate Similarity	0.7966	NPC262039
Intermediate Similarity	0.7966	NPC477897
Intermediate Similarity	0.7966	NPC289774
Intermediate Similarity	0.7957	NPC476370
Intermediate Similarity	0.7956	NPC306978
Intermediate Similarity	0.7955	NPC472628
Intermediate Similarity	0.7955	NPC477941
Intermediate Similarity	0.7935	NPC89809
Intermediate Similarity	0.7935	NPC64425
Intermediate Similarity	0.7935	NPC473278
Intermediate Similarity	0.7935	NPC260504
Intermediate Similarity	0.7933	NPC477958
Intermediate Similarity	0.7923	NPC183672
Intermediate Similarity	0.7923	NPC121703
Intermediate Similarity	0.7921	NPC217149
Intermediate Similarity	0.7921	NPC256141
Intermediate Similarity	0.7921	NPC285623
Intermediate Similarity	0.7921	NPC216035
Intermediate Similarity	0.7912	NPC472994
Intermediate Similarity	0.7912	NPC210961
Intermediate Similarity	0.7912	NPC470125
Intermediate Similarity	0.7912	NPC282169
Intermediate Similarity	0.7912	NPC270675
Intermediate Similarity	0.7912	NPC477629
Intermediate Similarity	0.7912	NPC195685
Intermediate Similarity	0.7912	NPC477628
Intermediate Similarity	0.791	NPC177308
Intermediate Similarity	0.791	NPC124478
Intermediate Similarity	0.791	NPC105136
Intermediate Similarity	0.791	NPC61258
Intermediate Similarity	0.7903	NPC277532
Intermediate Similarity	0.7903	NPC209550
Intermediate Similarity	0.7903	NPC138990
Intermediate Similarity	0.7903	NPC175429
Intermediate Similarity	0.7901	NPC15815
Intermediate Similarity	0.7901	NPC41121
Intermediate Similarity	0.7901	NPC111929
Intermediate Similarity	0.7901	NPC104677
Intermediate Similarity	0.7901	NPC472459
Intermediate Similarity	0.7901	NPC320283
Intermediate Similarity	0.7898	NPC132592
Intermediate Similarity	0.7898	NPC211811
Intermediate Similarity	0.7898	NPC160821
Intermediate Similarity	0.7892	NPC260266
Intermediate Similarity	0.7886	NPC473078
Intermediate Similarity	0.7886	NPC470131
Intermediate Similarity	0.7886	NPC470133
Intermediate Similarity	0.7886	NPC228779
Intermediate Similarity	0.7886	NPC470458
Intermediate Similarity	0.7886	NPC470134
Intermediate Similarity	0.7886	NPC109183
Intermediate Similarity	0.7886	NPC470132
Intermediate Similarity	0.7884	NPC477895
Intermediate Similarity	0.788	NPC72016
Intermediate Similarity	0.788	NPC471788
Intermediate Similarity	0.7877	NPC326592
Intermediate Similarity	0.7877	NPC112701
Intermediate Similarity	0.7877	NPC109594
Intermediate Similarity	0.7877	NPC469405
Intermediate Similarity	0.7869	NPC240306
Intermediate Similarity	0.7869	NPC472876
Intermediate Similarity	0.7869	NPC259834
Intermediate Similarity	0.7865	NPC317715
Intermediate Similarity	0.7865	NPC78835
Intermediate Similarity	0.7865	NPC316960
Intermediate Similarity	0.7865	NPC471677
Intermediate Similarity	0.7865	NPC148945
Intermediate Similarity	0.7865	NPC178484
Intermediate Similarity	0.7865	NPC309512
Intermediate Similarity	0.7865	NPC263384
Intermediate Similarity	0.7865	NPC472420
Intermediate Similarity	0.7865	NPC471676
Intermediate Similarity	0.7865	NPC204561
Intermediate Similarity	0.7865	NPC472422
Intermediate Similarity	0.7865	NPC244577
Intermediate Similarity	0.7861	NPC477529
Intermediate Similarity	0.7857	NPC153342
Intermediate Similarity	0.7853	NPC241781
Intermediate Similarity	0.7853	NPC89442
Intermediate Similarity	0.7853	NPC104236
Intermediate Similarity	0.7853	NPC164205
Intermediate Similarity	0.7853	NPC19238
Intermediate Similarity	0.7853	NPC470461
Intermediate Similarity	0.7853	NPC162394
Intermediate Similarity	0.7853	NPC156785
Intermediate Similarity	0.7845	NPC257166
Intermediate Similarity	0.7845	NPC43638
Intermediate Similarity	0.7845	NPC23817
Intermediate Similarity	0.7845	NPC318527
Intermediate Similarity	0.7845	NPC323627
Intermediate Similarity	0.7845	NPC54802
Intermediate Similarity	0.7845	NPC135391
Intermediate Similarity	0.7845	NPC78263
Intermediate Similarity	0.7845	NPC324358
Intermediate Similarity	0.7845	NPC322459
Intermediate Similarity	0.7845	NPC133671
Intermediate Similarity	0.7845	NPC108831
Intermediate Similarity	0.7845	NPC77672
Intermediate Similarity	0.7845	NPC182634
Intermediate Similarity	0.7845	NPC197304
Intermediate Similarity	0.7841	NPC129650
Intermediate Similarity	0.7841	NPC472627
Intermediate Similarity	0.7841	NPC23728
Intermediate Similarity	0.7841	NPC44721
Intermediate Similarity	0.7841	NPC476182
Intermediate Similarity	0.7841	NPC122828
Intermediate Similarity	0.7841	NPC283234
Intermediate Similarity	0.7841	NPC40086
Intermediate Similarity	0.7841	NPC176869
Intermediate Similarity	0.7841	NPC110303
Intermediate Similarity	0.7841	NPC3779
Intermediate Similarity	0.7841	NPC211466
Intermediate Similarity	0.7838	NPC221342
Intermediate Similarity	0.7838	NPC142142
Intermediate Similarity	0.7838	NPC189564
Intermediate Similarity	0.7838	NPC203145

Drug Structure

NPD8090 OpenBabel08211713002D 53 56 0 0 1 0 0 0 0 0999 V2000 9.5263 0.5000 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 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 4.3301 3.5000 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 5.1962 3.0000 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 8.6603 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 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 3.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 0.8660 6.5000 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 6.9282 0.0000 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 7.7942 1.5000 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 6.9282 2.0000 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 -0.0000 -1.0000 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 -0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 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 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 8.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 7.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 8.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 6.9282 3.0000 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 -1.7321 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 H 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 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 14 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 31 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 32 1 0 0 0 0 22 30 1 0 0 0 0 22 33 2 0 0 0 0 23 27 1 0 0 0 0 23 42 2 0 0 0 0 24 35 1 0 0 0 0 25 38 1 0 0 0 0 26 50 1 0 0 0 0 27 36 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 31 2 0 0 0 0 29 36 1 0 0 0 0 30 43 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 37 1 0 0 0 0 33 49 1 0 0 0 0 34 14 1 6 0 0 0 34 35 1 0 0 0 0 34 50 1 0 0 0 0 35 44 1 6 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 37 47 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014808
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6913104
ChEBI
CAS Number

Drug Properties

Molecular Weight	710.22
ALogP	-0.0316
MLogP	4.32
XLogP	9.374
HDA	5
HBD	3
Rotatable Bonds	25
TPSA	155.66
RO5 Violation	2