NPASS drugs

Drug Information

Drug ID:	NPD5596
Drug Name:	Su-014813
Molecular Formula:	C23H27FN4O4
Canonical SMILES:	O[C@H](CN1CCOCC1)CN=C(c1c(C)[nH]c(c1C)/C=C/1C(=Nc2c1cc(F)cc2)O)O
Standard InCHI:	InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1
Standard InCHIKey:	CTNPALGJUAXMMC-PMFHANACSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5596

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	213
0.1-0.2	1309
0.2-0.3	9288
0.3-0.4	12125
0.4-0.5	4190
0.5-0.6	2154
0.6-0.7	1316
0.7-0.8	293
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8963	NPC476118
Intermediate Similarity	0.8011	NPC34508
Intermediate Similarity	0.7944	NPC314394
Intermediate Similarity	0.7933	NPC270009
Intermediate Similarity	0.7895	NPC141353
Intermediate Similarity	0.7874	NPC102423
Intermediate Similarity	0.7865	NPC189812
Intermediate Similarity	0.7865	NPC329688
Intermediate Similarity	0.7853	NPC158129
Intermediate Similarity	0.7841	NPC317430
Intermediate Similarity	0.7833	NPC472443
Intermediate Similarity	0.7809	NPC313791
Intermediate Similarity	0.7802	NPC139291
Intermediate Similarity	0.7802	NPC472444
Intermediate Similarity	0.7802	NPC472108
Intermediate Similarity	0.7802	NPC48938
Intermediate Similarity	0.7784	NPC46413
Intermediate Similarity	0.7778	NPC211997
Intermediate Similarity	0.7778	NPC293472
Intermediate Similarity	0.7771	NPC311276
Intermediate Similarity	0.7759	NPC131718
Intermediate Similarity	0.7747	NPC192270
Intermediate Similarity	0.7733	NPC470507
Intermediate Similarity	0.7722	NPC134586
Intermediate Similarity	0.7705	NPC19679
Intermediate Similarity	0.7696	NPC32200
Intermediate Similarity	0.7663	NPC472294
Intermediate Similarity	0.7656	NPC249040
Intermediate Similarity	0.7638	NPC469592
Intermediate Similarity	0.7638	NPC471080
Intermediate Similarity	0.7611	NPC472123
Intermediate Similarity	0.7602	NPC37548
Intermediate Similarity	0.7574	NPC469594
Intermediate Similarity	0.7569	NPC472586
Intermediate Similarity	0.7568	NPC284678
Intermediate Similarity	0.7543	NPC469762
Intermediate Similarity	0.7529	NPC471458
Intermediate Similarity	0.7527	NPC203754
Intermediate Similarity	0.7527	NPC150048
Intermediate Similarity	0.7514	NPC472110
Intermediate Similarity	0.7514	NPC472109
Intermediate Similarity	0.7486	NPC285469
Intermediate Similarity	0.7486	NPC469785
Intermediate Similarity	0.7472	NPC40779
Intermediate Similarity	0.7471	NPC242556
Intermediate Similarity	0.746	NPC95783
Intermediate Similarity	0.7459	NPC470498
Intermediate Similarity	0.7448	NPC205403
Intermediate Similarity	0.7446	NPC141377
Intermediate Similarity	0.7433	NPC188387
Intermediate Similarity	0.7433	NPC62510
Intermediate Similarity	0.7433	NPC163421
Intermediate Similarity	0.7429	NPC38736
Intermediate Similarity	0.7411	NPC470500
Intermediate Similarity	0.7409	NPC232130
Intermediate Similarity	0.7401	NPC230869
Intermediate Similarity	0.74	NPC5145
Intermediate Similarity	0.7399	NPC187951
Intermediate Similarity	0.7398	NPC193761
Intermediate Similarity	0.7389	NPC160105
Intermediate Similarity	0.7387	NPC475910
Intermediate Similarity	0.7385	NPC214428
Intermediate Similarity	0.7374	NPC277350
Intermediate Similarity	0.7371	NPC259644
Intermediate Similarity	0.7371	NPC469765
Intermediate Similarity	0.7371	NPC469760
Intermediate Similarity	0.7371	NPC469763
Intermediate Similarity	0.7371	NPC469786
Intermediate Similarity	0.7371	NPC25008
Intermediate Similarity	0.7371	NPC73952
Intermediate Similarity	0.7368	NPC469470
Intermediate Similarity	0.7368	NPC469501
Intermediate Similarity	0.7366	NPC233936
Intermediate Similarity	0.736	NPC473320
Intermediate Similarity	0.7356	NPC313884
Intermediate Similarity	0.7356	NPC98371
Intermediate Similarity	0.7353	NPC312645
Intermediate Similarity	0.7351	NPC133261
Intermediate Similarity	0.7351	NPC72980
Intermediate Similarity	0.7348	NPC154293
Intermediate Similarity	0.7347	NPC300183
Intermediate Similarity	0.734	NPC476319
Intermediate Similarity	0.7337	NPC288785
Intermediate Similarity	0.7337	NPC472122
Intermediate Similarity	0.7337	NPC24594
Intermediate Similarity	0.7333	NPC241024
Intermediate Similarity	0.733	NPC211572
Intermediate Similarity	0.733	NPC80597
Intermediate Similarity	0.733	NPC75540
Intermediate Similarity	0.733	NPC212376
Intermediate Similarity	0.733	NPC243716
Intermediate Similarity	0.733	NPC70922
Intermediate Similarity	0.7323	NPC470505
Intermediate Similarity	0.7322	NPC314603
Intermediate Similarity	0.732	NPC77555
Intermediate Similarity	0.7318	NPC16667
Intermediate Similarity	0.7312	NPC198339
Intermediate Similarity	0.731	NPC476874
Intermediate Similarity	0.7302	NPC171171
Intermediate Similarity	0.73	NPC314957
Intermediate Similarity	0.7299	NPC124005
Intermediate Similarity	0.7297	NPC326575
Intermediate Similarity	0.7297	NPC151939
Intermediate Similarity	0.7294	NPC59084
Intermediate Similarity	0.7293	NPC49954
Intermediate Similarity	0.7293	NPC54988
Intermediate Similarity	0.7293	NPC49217
Intermediate Similarity	0.7293	NPC474561
Intermediate Similarity	0.7292	NPC55493
Intermediate Similarity	0.7291	NPC478074
Intermediate Similarity	0.7273	NPC98715
Intermediate Similarity	0.7264	NPC477548
Intermediate Similarity	0.7257	NPC24678
Intermediate Similarity	0.7257	NPC105818
Intermediate Similarity	0.7254	NPC474177
Intermediate Similarity	0.7253	NPC201700
Intermediate Similarity	0.7251	NPC63157
Intermediate Similarity	0.7251	NPC473868
Intermediate Similarity	0.7251	NPC33949
Intermediate Similarity	0.725	NPC225821
Intermediate Similarity	0.725	NPC46225
Intermediate Similarity	0.7249	NPC15102
Intermediate Similarity	0.7249	NPC314002
Intermediate Similarity	0.7245	NPC18487
Intermediate Similarity	0.7238	NPC470508
Intermediate Similarity	0.7234	NPC469358
Intermediate Similarity	0.7232	NPC207726
Intermediate Similarity	0.7228	NPC474409
Intermediate Similarity	0.7228	NPC475422
Intermediate Similarity	0.7225	NPC175474
Intermediate Similarity	0.7222	NPC282231
Intermediate Similarity	0.7219	NPC472105
Intermediate Similarity	0.7219	NPC187827
Intermediate Similarity	0.7216	NPC133366
Intermediate Similarity	0.7214	NPC127677
Intermediate Similarity	0.7214	NPC258062
Intermediate Similarity	0.7206	NPC89508
Intermediate Similarity	0.7204	NPC68354
Intermediate Similarity	0.7202	NPC198988
Intermediate Similarity	0.7202	NPC99666
Intermediate Similarity	0.7196	NPC204717
Intermediate Similarity	0.7194	NPC265576
Intermediate Similarity	0.7194	NPC102008
Intermediate Similarity	0.7193	NPC2949
Intermediate Similarity	0.7186	NPC165599
Intermediate Similarity	0.7186	NPC477135
Intermediate Similarity	0.7184	NPC472285
Intermediate Similarity	0.7182	NPC476446
Intermediate Similarity	0.7182	NPC78375
Intermediate Similarity	0.7182	NPC469813
Intermediate Similarity	0.7181	NPC71037
Intermediate Similarity	0.7178	NPC469589
Intermediate Similarity	0.7173	NPC46580
Intermediate Similarity	0.7172	NPC475506
Intermediate Similarity	0.7171	NPC477979
Intermediate Similarity	0.7167	NPC279918
Intermediate Similarity	0.7166	NPC176199
Intermediate Similarity	0.7166	NPC215795
Intermediate Similarity	0.7164	NPC244741
Intermediate Similarity	0.7163	NPC132642
Intermediate Similarity	0.7158	NPC473189
Intermediate Similarity	0.7158	NPC63751
Intermediate Similarity	0.7158	NPC280290
Intermediate Similarity	0.7151	NPC299594
Intermediate Similarity	0.7151	NPC212742
Intermediate Similarity	0.715	NPC475070
Intermediate Similarity	0.7143	NPC220765
Intermediate Similarity	0.7143	NPC163055
Intermediate Similarity	0.7143	NPC234999
Intermediate Similarity	0.7136	NPC469928
Intermediate Similarity	0.7136	NPC74969
Intermediate Similarity	0.7136	NPC155143
Intermediate Similarity	0.7135	NPC97525
Intermediate Similarity	0.7135	NPC34271
Intermediate Similarity	0.7129	NPC87755
Intermediate Similarity	0.7128	NPC300688
Intermediate Similarity	0.7128	NPC469896
Intermediate Similarity	0.7126	NPC314372
Intermediate Similarity	0.7126	NPC470440
Intermediate Similarity	0.7126	NPC159856
Intermediate Similarity	0.7121	NPC470497
Intermediate Similarity	0.7121	NPC329747
Intermediate Similarity	0.7121	NPC19872
Intermediate Similarity	0.7121	NPC329793
Intermediate Similarity	0.712	NPC474707
Intermediate Similarity	0.712	NPC280548
Intermediate Similarity	0.7113	NPC324149
Intermediate Similarity	0.7112	NPC59269
Intermediate Similarity	0.7111	NPC67056
Intermediate Similarity	0.7111	NPC135141
Intermediate Similarity	0.7111	NPC92796
Intermediate Similarity	0.7107	NPC473640
Intermediate Similarity	0.7107	NPC470499
Intermediate Similarity	0.7105	NPC190007
Intermediate Similarity	0.7105	NPC165201
Intermediate Similarity	0.7102	NPC288445
Intermediate Similarity	0.71	NPC476098
Intermediate Similarity	0.7098	NPC314333
Intermediate Similarity	0.7098	NPC329858
Intermediate Similarity	0.7097	NPC37423

Drug Structure

NPD5596 OpenBabel08211708292D 36 39 0 0 1 0 0 0 0 0999 V2000 -4.4485 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9117 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2072 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8252 -2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1208 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 -2.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0846 -3.6391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -3.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 -2.7770 0.0000 N 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 -8.1027 -2.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 -4.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -4.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9298 -1.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7891 -5.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 1.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -5.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 21 2 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 16 11 1 6 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 27 2 0 0 0 0 22 30 1 0 0 0 0 23 25 2 3 0 0 0 23 31 1 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	442.20
ALogP	0.4436
MLogP	3
XLogP	2.482
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	113.67
RO5 Violation	0