NPASS drugs

Drug Information

Drug ID:	NPD7549
Drug Name:	KA-398
Molecular Formula:	C31H31F2NO5
Canonical SMILES:	COc1cc2ccc(=O)oc2cc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C31H31F2NO5/c1-37-28-19-21-3-12-30(35)39-27(21)20-29(28)38-18-2-15-34-16-13-24(14-17-34)31(36,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h3-12,19-20,24,36H,2,13-18H2,1H3
Standard InCHIKey:	JRXHLMMVJSXXHZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7549

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	199
0.1-0.2	1040
0.2-0.3	2786
0.3-0.4	7998
0.4-0.5	5183
0.5-0.6	4163
0.6-0.7	7282
0.7-0.8	2219
0.8-0.85	20
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	0.8323	NPC264875
Intermediate Similarity	0.8323	NPC120774
Intermediate Similarity	0.8323	NPC163598
Intermediate Similarity	0.8144	NPC176903
Intermediate Similarity	0.8144	NPC30688
Intermediate Similarity	0.8133	NPC15577
Intermediate Similarity	0.8118	NPC268484
Intermediate Similarity	0.8095	NPC205727
Intermediate Similarity	0.8095	NPC294522
Intermediate Similarity	0.8095	NPC120426
Intermediate Similarity	0.8095	NPC21184
Intermediate Similarity	0.8059	NPC223720
Intermediate Similarity	0.8024	NPC476347
Intermediate Similarity	0.8021	NPC83019
Intermediate Similarity	0.8012	NPC8712
Intermediate Similarity	0.8	NPC256555
Intermediate Similarity	0.8	NPC110067
Intermediate Similarity	0.8	NPC34245
Intermediate Similarity	0.8	NPC91492
Intermediate Similarity	0.8	NPC7439
Intermediate Similarity	0.7976	NPC187398
Intermediate Similarity	0.7976	NPC476348
Intermediate Similarity	0.7975	NPC164148
Intermediate Similarity	0.7975	NPC43500
Intermediate Similarity	0.7968	NPC204580
Intermediate Similarity	0.7964	NPC268515
Intermediate Similarity	0.7964	NPC40222
Intermediate Similarity	0.7963	NPC286843
Intermediate Similarity	0.7904	NPC125617
Intermediate Similarity	0.7901	NPC234865
Intermediate Similarity	0.7898	NPC329717
Intermediate Similarity	0.788	NPC116465
Intermediate Similarity	0.788	NPC212237
Intermediate Similarity	0.7879	NPC300611
Intermediate Similarity	0.7877	NPC190783
Intermediate Similarity	0.7877	NPC152680
Intermediate Similarity	0.7877	NPC232386
Intermediate Similarity	0.7866	NPC270256
Intermediate Similarity	0.7857	NPC205361
Intermediate Similarity	0.7853	NPC173660
Intermediate Similarity	0.7816	NPC329640
Intermediate Similarity	0.7811	NPC170239
Intermediate Similarity	0.7811	NPC178129
Intermediate Similarity	0.7811	NPC231149
Intermediate Similarity	0.7811	NPC275125
Intermediate Similarity	0.7811	NPC97937
Intermediate Similarity	0.7809	NPC142614
Intermediate Similarity	0.7798	NPC475719
Intermediate Similarity	0.7798	NPC43716
Intermediate Similarity	0.7798	NPC101255
Intermediate Similarity	0.7791	NPC215060
Intermediate Similarity	0.7791	NPC195022
Intermediate Similarity	0.7791	NPC475557
Intermediate Similarity	0.7791	NPC476352
Intermediate Similarity	0.779	NPC241704
Intermediate Similarity	0.779	NPC293093
Intermediate Similarity	0.7784	NPC138212
Intermediate Similarity	0.7778	NPC233018
Intermediate Similarity	0.7778	NPC36437
Intermediate Similarity	0.7778	NPC241341
Intermediate Similarity	0.7771	NPC125495
Intermediate Similarity	0.7765	NPC139839
Intermediate Similarity	0.7758	NPC25966
Intermediate Similarity	0.7758	NPC127218
Intermediate Similarity	0.7758	NPC471388
Intermediate Similarity	0.7758	NPC319647
Intermediate Similarity	0.7758	NPC13067
Intermediate Similarity	0.7758	NPC245207
Intermediate Similarity	0.7751	NPC475872
Intermediate Similarity	0.7747	NPC329816
Intermediate Similarity	0.7746	NPC150442
Intermediate Similarity	0.7746	NPC476154
Intermediate Similarity	0.773	NPC474600
Intermediate Similarity	0.773	NPC302245
Intermediate Similarity	0.773	NPC309953
Intermediate Similarity	0.773	NPC16357
Intermediate Similarity	0.773	NPC95426
Intermediate Similarity	0.7725	NPC204347
Intermediate Similarity	0.7725	NPC59841
Intermediate Similarity	0.7725	NPC2613
Intermediate Similarity	0.7725	NPC475891
Intermediate Similarity	0.7719	NPC113790
Intermediate Similarity	0.7717	NPC311973
Intermediate Similarity	0.7717	NPC49075
Intermediate Similarity	0.7717	NPC181796
Intermediate Similarity	0.7717	NPC290005
Intermediate Similarity	0.7717	NPC217748
Intermediate Similarity	0.7717	NPC290582
Intermediate Similarity	0.7717	NPC328155
Intermediate Similarity	0.7717	NPC104196
Intermediate Similarity	0.7717	NPC258657
Intermediate Similarity	0.7717	NPC222661
Intermediate Similarity	0.7717	NPC15414
Intermediate Similarity	0.7717	NPC90998
Intermediate Similarity	0.7717	NPC229373
Intermediate Similarity	0.7717	NPC42663
Intermediate Similarity	0.7717	NPC251735
Intermediate Similarity	0.7717	NPC279228
Intermediate Similarity	0.7717	NPC271013
Intermediate Similarity	0.7717	NPC182052
Intermediate Similarity	0.7717	NPC7715
Intermediate Similarity	0.7717	NPC185639
Intermediate Similarity	0.7717	NPC54654
Intermediate Similarity	0.7717	NPC223690
Intermediate Similarity	0.7717	NPC239824
Intermediate Similarity	0.7717	NPC8836
Intermediate Similarity	0.7717	NPC285931
Intermediate Similarity	0.7716	NPC137669
Intermediate Similarity	0.7716	NPC319969
Intermediate Similarity	0.7714	NPC284810
Intermediate Similarity	0.7711	NPC27495
Intermediate Similarity	0.7709	NPC83198
Intermediate Similarity	0.7709	NPC204908
Intermediate Similarity	0.7706	NPC183083
Intermediate Similarity	0.7706	NPC137352
Intermediate Similarity	0.7706	NPC21776
Intermediate Similarity	0.7706	NPC16269
Intermediate Similarity	0.7705	NPC32154
Intermediate Similarity	0.7701	NPC62903
Intermediate Similarity	0.7701	NPC473736
Intermediate Similarity	0.7701	NPC7178
Intermediate Similarity	0.7697	NPC38874
Intermediate Similarity	0.7697	NPC20511
Intermediate Similarity	0.7697	NPC139548
Intermediate Similarity	0.7697	NPC276490
Intermediate Similarity	0.7697	NPC474886
Intermediate Similarity	0.7697	NPC95162
Intermediate Similarity	0.7697	NPC148835
Intermediate Similarity	0.7697	NPC52086
Intermediate Similarity	0.7697	NPC76336
Intermediate Similarity	0.7697	NPC474858
Intermediate Similarity	0.7692	NPC469701
Intermediate Similarity	0.7692	NPC473934
Intermediate Similarity	0.7688	NPC53587
Intermediate Similarity	0.7688	NPC139783
Intermediate Similarity	0.7688	NPC65312
Intermediate Similarity	0.7688	NPC176186
Intermediate Similarity	0.7688	NPC169404
Intermediate Similarity	0.7683	NPC472521
Intermediate Similarity	0.7683	NPC224941
Intermediate Similarity	0.7683	NPC311430
Intermediate Similarity	0.7679	NPC236419
Intermediate Similarity	0.7679	NPC230157
Intermediate Similarity	0.7676	NPC254441
Intermediate Similarity	0.7676	NPC167116
Intermediate Similarity	0.7676	NPC274716
Intermediate Similarity	0.7674	NPC114740
Intermediate Similarity	0.7674	NPC477381
Intermediate Similarity	0.7665	NPC279851
Intermediate Similarity	0.7665	NPC472520
Intermediate Similarity	0.7665	NPC471389
Intermediate Similarity	0.7663	NPC286119
Intermediate Similarity	0.7661	NPC96294
Intermediate Similarity	0.7661	NPC252402
Intermediate Similarity	0.7661	NPC102934
Intermediate Similarity	0.7661	NPC48366
Intermediate Similarity	0.7661	NPC93924
Intermediate Similarity	0.7657	NPC142479
Intermediate Similarity	0.7657	NPC155015
Intermediate Similarity	0.7651	NPC279573
Intermediate Similarity	0.7647	NPC22115
Intermediate Similarity	0.7647	NPC275680
Intermediate Similarity	0.7647	NPC469437
Intermediate Similarity	0.7644	NPC475141
Intermediate Similarity	0.7644	NPC474656
Intermediate Similarity	0.764	NPC109061
Intermediate Similarity	0.764	NPC155754
Intermediate Similarity	0.764	NPC124747
Intermediate Similarity	0.7636	NPC162659
Intermediate Similarity	0.7636	NPC167517
Intermediate Similarity	0.7636	NPC82271
Intermediate Similarity	0.7636	NPC265433
Intermediate Similarity	0.7636	NPC248727
Intermediate Similarity	0.7636	NPC126682
Intermediate Similarity	0.7636	NPC270456
Intermediate Similarity	0.7633	NPC471763
Intermediate Similarity	0.7633	NPC185127
Intermediate Similarity	0.763	NPC477379
Intermediate Similarity	0.763	NPC213197
Intermediate Similarity	0.7627	NPC328122
Intermediate Similarity	0.7624	NPC115284
Intermediate Similarity	0.7624	NPC317439
Intermediate Similarity	0.7624	NPC10908
Intermediate Similarity	0.7624	NPC198498
Intermediate Similarity	0.7624	NPC63646
Intermediate Similarity	0.7624	NPC276890
Intermediate Similarity	0.7624	NPC317145
Intermediate Similarity	0.7624	NPC227060
Intermediate Similarity	0.7624	NPC76682
Intermediate Similarity	0.7622	NPC30779
Intermediate Similarity	0.7619	NPC107161
Intermediate Similarity	0.7616	NPC476969
Intermediate Similarity	0.7616	NPC475250
Intermediate Similarity	0.7607	NPC245120
Intermediate Similarity	0.7607	NPC5423
Intermediate Similarity	0.7606	NPC206900
Intermediate Similarity	0.7605	NPC259519
Intermediate Similarity	0.7598	NPC264850
Intermediate Similarity	0.7598	NPC249070
Intermediate Similarity	0.7598	NPC13916

Drug Structure

NPD7549 OpenBabel08211712022D 40 44 0 0 0 0 0 0 0 0999 V2000 -4.3301 -1.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.7321 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5981 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 6.0622 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 2.5981 -1.5000 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 -2.0000 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 -0.5000 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 -2.5981 -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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 4.9641 -2.5981 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 -0.5000 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 -1.7321 -2.0000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -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 3.4641 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 2 0 0 0 0 5 9 2 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 2 0 0 0 0 7 11 2 0 0 0 0 7 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 34 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 35 2 0 0 0 0 30 39 1 0 0 0 0 31 36 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007124
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	535.22
ALogP	-0.8322
MLogP	3.99
XLogP	6.346
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	68.23
RO5 Violation	1