NPASS drugs

Drug Information

Drug ID:	NPD7243
Drug Name:
Molecular Formula:	C29H34F3N3O6
Canonical SMILES:	CCO[C@H]1CN(C[C@@H]1N=C(CN=C(c1cccc(c1)C(F)(F)F)O)O)[C@@H]1CC[C@](CC1)(O)c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21-,22-,25-,28-/m0/s1
Standard InCHIKey:	MZEOSVPWMSEFPW-UTWBDPIXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7243

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	214
0.1-0.2	1125
0.2-0.3	3283
0.3-0.4	8814
0.4-0.5	4814
0.5-0.6	9360
0.6-0.7	3037
0.7-0.8	243
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	0.7966	NPC218614
Intermediate Similarity	0.7933	NPC252960
Intermediate Similarity	0.7705	NPC470739
Intermediate Similarity	0.7705	NPC225597
Intermediate Similarity	0.7705	NPC477640
Intermediate Similarity	0.7688	NPC99179
Intermediate Similarity	0.766	NPC156576
Intermediate Similarity	0.765	NPC474475
Intermediate Similarity	0.765	NPC474953
Intermediate Similarity	0.7619	NPC254610
Intermediate Similarity	0.7606	NPC248642
Intermediate Similarity	0.7596	NPC82533
Intermediate Similarity	0.7596	NPC475686
Intermediate Similarity	0.7596	NPC158148
Intermediate Similarity	0.7596	NPC58766
Intermediate Similarity	0.7596	NPC290759
Intermediate Similarity	0.7596	NPC266176
Intermediate Similarity	0.7594	NPC475794
Intermediate Similarity	0.7582	NPC198741
Intermediate Similarity	0.7568	NPC2314
Intermediate Similarity	0.7556	NPC4304
Intermediate Similarity	0.7541	NPC100566
Intermediate Similarity	0.7527	NPC54125
Intermediate Similarity	0.7527	NPC89199
Intermediate Similarity	0.7513	NPC474650
Intermediate Similarity	0.75	NPC69360
Intermediate Similarity	0.75	NPC126284
Intermediate Similarity	0.7487	NPC474470
Intermediate Similarity	0.7486	NPC90984
Intermediate Similarity	0.7473	NPC474051
Intermediate Similarity	0.746	NPC474607
Intermediate Similarity	0.7447	NPC118633
Intermediate Similarity	0.7447	NPC148693
Intermediate Similarity	0.7447	NPC294790
Intermediate Similarity	0.7446	NPC304846
Intermediate Similarity	0.7446	NPC150879
Intermediate Similarity	0.7446	NPC181653
Intermediate Similarity	0.7446	NPC190332
Intermediate Similarity	0.7398	NPC144314
Intermediate Similarity	0.7394	NPC237044
Intermediate Similarity	0.7391	NPC476002
Intermediate Similarity	0.738	NPC228040
Intermediate Similarity	0.7377	NPC320104
Intermediate Similarity	0.7368	NPC299583
Intermediate Similarity	0.7366	NPC311991
Intermediate Similarity	0.736	NPC50548
Intermediate Similarity	0.7354	NPC320223
Intermediate Similarity	0.7354	NPC114364
Intermediate Similarity	0.7354	NPC474325
Intermediate Similarity	0.7347	NPC149962
Intermediate Similarity	0.7345	NPC182119
Intermediate Similarity	0.7345	NPC77359
Intermediate Similarity	0.734	NPC304675
Intermediate Similarity	0.7337	NPC247972
Intermediate Similarity	0.733	NPC277857
Intermediate Similarity	0.733	NPC115144
Intermediate Similarity	0.7323	NPC123859
Intermediate Similarity	0.7316	NPC244554
Intermediate Similarity	0.7316	NPC474745
Intermediate Similarity	0.7306	NPC474661
Intermediate Similarity	0.7306	NPC214116
Intermediate Similarity	0.7306	NPC475919
Intermediate Similarity	0.7305	NPC470706
Intermediate Similarity	0.7299	NPC63628
Intermediate Similarity	0.7299	NPC302506
Intermediate Similarity	0.7299	NPC178466
Intermediate Similarity	0.7297	NPC329717
Intermediate Similarity	0.7286	NPC242728
Intermediate Similarity	0.7283	NPC233650
Intermediate Similarity	0.7278	NPC104077
Intermediate Similarity	0.7278	NPC147616
Intermediate Similarity	0.7278	NPC219671
Intermediate Similarity	0.7278	NPC259742
Intermediate Similarity	0.7268	NPC97072
Intermediate Similarity	0.7268	NPC215829
Intermediate Similarity	0.7263	NPC15919
Intermediate Similarity	0.7258	NPC247389
Intermediate Similarity	0.7258	NPC474324
Intermediate Similarity	0.7258	NPC57812
Intermediate Similarity	0.7258	NPC210918
Intermediate Similarity	0.7254	NPC9867
Intermediate Similarity	0.7251	NPC142547
Intermediate Similarity	0.7251	NPC135777
Intermediate Similarity	0.7249	NPC187678
Intermediate Similarity	0.7249	NPC128560
Intermediate Similarity	0.7249	NPC229166
Intermediate Similarity	0.7249	NPC199465
Intermediate Similarity	0.7247	NPC211296
Intermediate Similarity	0.7243	NPC169743
Intermediate Similarity	0.7243	NPC134858
Intermediate Similarity	0.7241	NPC11708
Intermediate Similarity	0.7238	NPC76079
Intermediate Similarity	0.7234	NPC65403
Intermediate Similarity	0.7232	NPC16436
Intermediate Similarity	0.7225	NPC77572
Intermediate Similarity	0.7222	NPC275027
Intermediate Similarity	0.7219	NPC475845
Intermediate Similarity	0.7216	NPC179521
Intermediate Similarity	0.7216	NPC5462
Intermediate Similarity	0.7216	NPC230098
Intermediate Similarity	0.7216	NPC84181
Intermediate Similarity	0.7213	NPC329640
Intermediate Similarity	0.7211	NPC283999
Intermediate Similarity	0.7209	NPC160607
Intermediate Similarity	0.7209	NPC193528
Intermediate Similarity	0.7209	NPC41473
Intermediate Similarity	0.7209	NPC312770
Intermediate Similarity	0.7209	NPC14600
Intermediate Similarity	0.7209	NPC204848
Intermediate Similarity	0.7204	NPC24264
Intermediate Similarity	0.7204	NPC476432
Intermediate Similarity	0.7204	NPC219341
Intermediate Similarity	0.7202	NPC475981
Intermediate Similarity	0.7202	NPC474746
Intermediate Similarity	0.7196	NPC289743
Intermediate Similarity	0.7196	NPC110374
Intermediate Similarity	0.7191	NPC471032
Intermediate Similarity	0.7191	NPC470935
Intermediate Similarity	0.7181	NPC474708
Intermediate Similarity	0.7181	NPC476751
Intermediate Similarity	0.7179	NPC237579
Intermediate Similarity	0.7175	NPC18979
Intermediate Similarity	0.7173	NPC329816
Intermediate Similarity	0.7167	NPC98624
Intermediate Similarity	0.7167	NPC474560
Intermediate Similarity	0.7166	NPC298979
Intermediate Similarity	0.7166	NPC210140
Intermediate Similarity	0.7159	NPC477898
Intermediate Similarity	0.7151	NPC174191
Intermediate Similarity	0.7151	NPC180306
Intermediate Similarity	0.7151	NPC18576
Intermediate Similarity	0.7151	NPC302527
Intermediate Similarity	0.7151	NPC167546
Intermediate Similarity	0.7151	NPC16805
Intermediate Similarity	0.7151	NPC225774
Intermediate Similarity	0.715	NPC476575
Intermediate Similarity	0.715	NPC275132
Intermediate Similarity	0.7143	NPC158471
Intermediate Similarity	0.7143	NPC470642
Intermediate Similarity	0.7143	NPC246974
Intermediate Similarity	0.7143	NPC226862
Intermediate Similarity	0.7143	NPC165128
Intermediate Similarity	0.7143	NPC147247
Intermediate Similarity	0.7143	NPC469977
Intermediate Similarity	0.7143	NPC78733
Intermediate Similarity	0.7143	NPC57119
Intermediate Similarity	0.7135	NPC267408
Intermediate Similarity	0.7135	NPC282477
Intermediate Similarity	0.7135	NPC112861
Intermediate Similarity	0.7135	NPC93610
Intermediate Similarity	0.7135	NPC241846
Intermediate Similarity	0.7135	NPC284855
Intermediate Similarity	0.7128	NPC182257
Intermediate Similarity	0.7127	NPC471073
Intermediate Similarity	0.7127	NPC270811
Intermediate Similarity	0.7126	NPC193666
Intermediate Similarity	0.7126	NPC156376
Intermediate Similarity	0.7126	NPC88640
Intermediate Similarity	0.7126	NPC123526
Intermediate Similarity	0.712	NPC59028
Intermediate Similarity	0.712	NPC477080
Intermediate Similarity	0.712	NPC115343
Intermediate Similarity	0.712	NPC92191
Intermediate Similarity	0.712	NPC1291
Intermediate Similarity	0.7119	NPC327623
Intermediate Similarity	0.7119	NPC313414
Intermediate Similarity	0.7113	NPC135772
Intermediate Similarity	0.7112	NPC474858
Intermediate Similarity	0.7102	NPC246947
Intermediate Similarity	0.7095	NPC475959
Intermediate Similarity	0.7093	NPC170779
Intermediate Similarity	0.7093	NPC90083
Intermediate Similarity	0.7093	NPC47181
Intermediate Similarity	0.709	NPC75958
Intermediate Similarity	0.7086	NPC275150
Intermediate Similarity	0.7083	NPC99798
Intermediate Similarity	0.7083	NPC157740
Intermediate Similarity	0.7083	NPC291449
Intermediate Similarity	0.7083	NPC191302
Intermediate Similarity	0.7083	NPC41331
Intermediate Similarity	0.7081	NPC165797
Intermediate Similarity	0.7079	NPC43508
Intermediate Similarity	0.7079	NPC38041
Intermediate Similarity	0.7079	NPC279298
Intermediate Similarity	0.7079	NPC180953
Intermediate Similarity	0.7079	NPC476301
Intermediate Similarity	0.7079	NPC22150
Intermediate Similarity	0.7077	NPC34780
Intermediate Similarity	0.7076	NPC471505
Intermediate Similarity	0.7072	NPC127402
Intermediate Similarity	0.7071	NPC117717
Intermediate Similarity	0.7069	NPC101807
Intermediate Similarity	0.7062	NPC116284
Intermediate Similarity	0.7062	NPC46092
Intermediate Similarity	0.7059	NPC276944
Intermediate Similarity	0.7059	NPC238530
Intermediate Similarity	0.7059	NPC233224
Intermediate Similarity	0.7059	NPC232514
Intermediate Similarity	0.7059	NPC271208
Intermediate Similarity	0.7056	NPC304048

Drug Structure

NPD7243 OpenBabel08211711362D 44 48 0 0 1 0 0 0 0 0999 V2000 6.2697 -5.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9601 -4.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0465 -4.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 -5.9131 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 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3420 -6.0941 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 8.3059 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -3.7872 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 10.2375 -5.0996 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 11.2556 -6.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -2.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4788 -2.4781 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 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -3.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2014 -2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -4.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3601 -7.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9534 -8.4089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 -7.5999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2737 -7.9021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2194 -3.6984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -1.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -2.9781 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0104 -1.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 -5.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -3.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -4.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 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 9.9239 -2.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 -6.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 33 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 25 1 0 0 0 0 16 35 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 8 1 1 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 6 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 39 1 1 0 0 0 26 34 2 3 0 0 0 26 36 1 0 0 0 0 27 33 2 3 0 0 0 27 37 1 0 0 0 0 28 38 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000431
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	577.24
ALogP	-0.4079
MLogP	3.33
XLogP	4.721
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	116.34
RO5 Violation	0