NPASS drugs

Drug Information

Drug ID:	NPD5862
Drug Name:	KX-02
Molecular Formula:	C24H24FN3O2
Canonical SMILES:	OC(=NCc1cccc(c1)F)Cc1ccc(cn1)c1ccc(cc1)N1CCOCC1
Standard InCHI:	InChI=1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29)
Standard InCHIKey:	CMKKPJNMYLOUCE-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5862

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	268
0.1-0.2	1497
0.2-0.3	10690
0.3-0.4	12698
0.4-0.5	2845
0.5-0.6	1408
0.6-0.7	1259
0.7-0.8	221
0.8-0.85	4
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	0.8284	NPC203754
Intermediate Similarity	0.8284	NPC150048
Intermediate Similarity	0.8013	NPC251722
Intermediate Similarity	0.8013	NPC314102
Intermediate Similarity	0.7784	NPC129721
Intermediate Similarity	0.7753	NPC62510
Intermediate Similarity	0.7706	NPC311276
Intermediate Similarity	0.7692	NPC256893
Intermediate Similarity	0.7679	NPC469762
Intermediate Similarity	0.7674	NPC63751
Intermediate Similarity	0.7661	NPC471178
Intermediate Similarity	0.7661	NPC477975
Intermediate Similarity	0.7657	NPC472122
Intermediate Similarity	0.7657	NPC24594
Intermediate Similarity	0.7651	NPC470233
Intermediate Similarity	0.7647	NPC124542
Intermediate Similarity	0.7647	NPC59779
Intermediate Similarity	0.7647	NPC471177
Intermediate Similarity	0.7619	NPC469785
Intermediate Similarity	0.7614	NPC211997
Intermediate Similarity	0.7602	NPC78375
Intermediate Similarity	0.7602	NPC476446
Intermediate Similarity	0.7602	NPC469813
Intermediate Similarity	0.7582	NPC95783
Intermediate Similarity	0.7579	NPC317373
Intermediate Similarity	0.7571	NPC133261
Intermediate Similarity	0.7557	NPC134586
Intermediate Similarity	0.7548	NPC471311
Intermediate Similarity	0.7548	NPC471313
Intermediate Similarity	0.7542	NPC48938
Intermediate Similarity	0.7528	NPC472105
Intermediate Similarity	0.7528	NPC187827
Intermediate Similarity	0.7526	NPC327592
Intermediate Similarity	0.7516	NPC169433
Intermediate Similarity	0.7514	NPC326575
Intermediate Similarity	0.7514	NPC68354
Intermediate Similarity	0.7513	NPC328318
Intermediate Similarity	0.7513	NPC328596
Intermediate Similarity	0.75	NPC73952
Intermediate Similarity	0.75	NPC469765
Intermediate Similarity	0.75	NPC469760
Intermediate Similarity	0.75	NPC469938
Intermediate Similarity	0.75	NPC97367
Intermediate Similarity	0.75	NPC259644
Intermediate Similarity	0.75	NPC469786
Intermediate Similarity	0.75	NPC25008
Intermediate Similarity	0.75	NPC469763
Intermediate Similarity	0.7486	NPC158129
Intermediate Similarity	0.7485	NPC255229
Intermediate Similarity	0.7485	NPC81229
Intermediate Similarity	0.7471	NPC317430
Intermediate Similarity	0.7456	NPC75540
Intermediate Similarity	0.7456	NPC212376
Intermediate Similarity	0.7456	NPC80597
Intermediate Similarity	0.7456	NPC211572
Intermediate Similarity	0.7456	NPC70922
Intermediate Similarity	0.7444	NPC472110
Intermediate Similarity	0.7444	NPC472109
Intermediate Similarity	0.7442	NPC71079
Intermediate Similarity	0.7435	NPC118832
Intermediate Similarity	0.7435	NPC165349
Intermediate Similarity	0.7435	NPC264166
Intermediate Similarity	0.7435	NPC274291
Intermediate Similarity	0.7435	NPC329708
Intermediate Similarity	0.7435	NPC47059
Intermediate Similarity	0.7427	NPC230869
Intermediate Similarity	0.7416	NPC59269
Intermediate Similarity	0.7414	NPC98187
Intermediate Similarity	0.7414	NPC54988
Intermediate Similarity	0.7414	NPC49954
Intermediate Similarity	0.7414	NPC474561
Intermediate Similarity	0.7403	NPC284678
Intermediate Similarity	0.7401	NPC37423
Intermediate Similarity	0.7401	NPC275305
Intermediate Similarity	0.7399	NPC102423
Intermediate Similarity	0.7399	NPC474217
Intermediate Similarity	0.7398	NPC317752
Intermediate Similarity	0.7394	NPC212213
Intermediate Similarity	0.7384	NPC279918
Intermediate Similarity	0.7384	NPC131718
Intermediate Similarity	0.7381	NPC40070
Intermediate Similarity	0.7371	NPC201700
Intermediate Similarity	0.7363	NPC15102
Intermediate Similarity	0.7358	NPC324611
Intermediate Similarity	0.7348	NPC139291
Intermediate Similarity	0.7348	NPC472108
Intermediate Similarity	0.7347	NPC318299
Intermediate Similarity	0.7345	NPC477976
Intermediate Similarity	0.7345	NPC472123
Intermediate Similarity	0.7341	NPC282231
Intermediate Similarity	0.733	NPC194411
Intermediate Similarity	0.733	NPC193761
Intermediate Similarity	0.7322	NPC474707
Intermediate Similarity	0.732	NPC477111
Intermediate Similarity	0.7318	NPC151939
Intermediate Similarity	0.7314	NPC278366
Intermediate Similarity	0.7314	NPC127730
Intermediate Similarity	0.7314	NPC160105
Intermediate Similarity	0.7308	NPC284559
Intermediate Similarity	0.7303	NPC91958
Intermediate Similarity	0.7302	NPC265576
Intermediate Similarity	0.7302	NPC239954
Intermediate Similarity	0.7299	NPC40779
Intermediate Similarity	0.7299	NPC194640
Intermediate Similarity	0.7296	NPC69914
Intermediate Similarity	0.7296	NPC282398
Intermediate Similarity	0.7293	NPC233936
Intermediate Similarity	0.729	NPC46358
Intermediate Similarity	0.7289	NPC471323
Intermediate Similarity	0.7283	NPC204565
Intermediate Similarity	0.7278	NPC248462
Intermediate Similarity	0.7273	NPC198673
Intermediate Similarity	0.7257	NPC85918
Intermediate Similarity	0.7247	NPC314603
Intermediate Similarity	0.7247	NPC313791
Intermediate Similarity	0.7246	NPC86288
Intermediate Similarity	0.7246	NPC314372
Intermediate Similarity	0.7244	NPC476322
Intermediate Similarity	0.7243	NPC65215
Intermediate Similarity	0.7243	NPC173028
Intermediate Similarity	0.7238	NPC15840
Intermediate Similarity	0.7236	NPC477110
Intermediate Similarity	0.7236	NPC251936
Intermediate Similarity	0.7233	NPC476131
Intermediate Similarity	0.7232	NPC116961
Intermediate Similarity	0.7228	NPC94752
Intermediate Similarity	0.7222	NPC157583
Intermediate Similarity	0.7216	NPC477113
Intermediate Similarity	0.7213	NPC472294
Intermediate Similarity	0.7211	NPC168911
Intermediate Similarity	0.7209	NPC51054
Intermediate Similarity	0.7207	NPC329688
Intermediate Similarity	0.7207	NPC189812
Intermediate Similarity	0.7198	NPC71037
Intermediate Similarity	0.7189	NPC317030
Intermediate Similarity	0.7182	NPC176199
Intermediate Similarity	0.7182	NPC215795
Intermediate Similarity	0.7166	NPC473763
Intermediate Similarity	0.7166	NPC117244
Intermediate Similarity	0.7165	NPC470500
Intermediate Similarity	0.716	NPC477974
Intermediate Similarity	0.716	NPC470111
Intermediate Similarity	0.7158	NPC163055
Intermediate Similarity	0.7158	NPC19679
Intermediate Similarity	0.7158	NPC472104
Intermediate Similarity	0.7158	NPC143533
Intermediate Similarity	0.7152	NPC32002
Intermediate Similarity	0.7152	NPC315348
Intermediate Similarity	0.7152	NPC104483
Intermediate Similarity	0.7152	NPC316811
Intermediate Similarity	0.7143	NPC300688
Intermediate Similarity	0.7143	NPC478185
Intermediate Similarity	0.7143	NPC24864
Intermediate Similarity	0.7135	NPC473764
Intermediate Similarity	0.7135	NPC314940
Intermediate Similarity	0.7134	NPC150259
Intermediate Similarity	0.7134	NPC471312
Intermediate Similarity	0.7128	NPC475288
Intermediate Similarity	0.7127	NPC248454
Intermediate Similarity	0.7126	NPC20144
Intermediate Similarity	0.7126	NPC190296
Intermediate Similarity	0.7126	NPC84508
Intermediate Similarity	0.7126	NPC92796
Intermediate Similarity	0.7126	NPC135141
Intermediate Similarity	0.7124	NPC240136
Intermediate Similarity	0.7124	NPC297486
Intermediate Similarity	0.7124	NPC471402
Intermediate Similarity	0.712	NPC474916
Intermediate Similarity	0.712	NPC149708
Intermediate Similarity	0.712	NPC207851
Intermediate Similarity	0.7115	NPC329825
Intermediate Similarity	0.7112	NPC469501
Intermediate Similarity	0.7112	NPC469470
Intermediate Similarity	0.7102	NPC478182
Intermediate Similarity	0.7102	NPC469541
Intermediate Similarity	0.7093	NPC138842
Intermediate Similarity	0.709	NPC474177
Intermediate Similarity	0.7088	NPC12649
Intermediate Similarity	0.7085	NPC112206
Intermediate Similarity	0.7085	NPC202605
Intermediate Similarity	0.7083	NPC476578
Intermediate Similarity	0.7083	NPC476582
Intermediate Similarity	0.7083	NPC4071
Intermediate Similarity	0.7081	NPC472107
Intermediate Similarity	0.7081	NPC315320
Intermediate Similarity	0.7081	NPC79062
Intermediate Similarity	0.7078	NPC143603
Intermediate Similarity	0.7077	NPC36229
Intermediate Similarity	0.7077	NPC16452
Intermediate Similarity	0.7077	NPC476581
Intermediate Similarity	0.7077	NPC470505
Intermediate Similarity	0.7076	NPC24678
Intermediate Similarity	0.7076	NPC105818
Intermediate Similarity	0.7073	NPC328029
Intermediate Similarity	0.7071	NPC5145
Intermediate Similarity	0.707	NPC290094
Intermediate Similarity	0.7068	NPC229332
Intermediate Similarity	0.7062	NPC476874
Intermediate Similarity	0.7056	NPC34508
Intermediate Similarity	0.7056	NPC314957

Drug Structure

NPD5862 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 5.1962 -3.0000 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 6.0622 -2.5000 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 -2.5981 1.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 -5.1962 5.0000 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 1.7321 0.0000 0.0000 C 0 0 0 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 4.3301 -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 -0.8660 1.5000 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 0.8660 0.5000 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 -1.0000 0.0000 C 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 -0.0000 -0.0000 0.0000 N 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 -4.3301 3.5000 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 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 3 21 2 0 0 0 0 4 7 2 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 30 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 28 1 0 0 0 0 24 27 2 3 0 0 0 24 29 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015072
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	405.19
ALogP	0.1258
MLogP	3.44
XLogP	4.619
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	57.95
RO5 Violation	0