NPASS drugs

Drug Information

Drug ID:	NPD2367
Drug Name:	Sb-705498
Molecular Formula:	C17H16BrF3N4O
Canonical SMILES:	OC(=N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F)Nc1ccccc1Br
Standard InCHI:	InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
Standard InCHIKey:	JYILLRHXRVTRSH-GFCCVEGCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2367

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	819
0.1-0.2	11165
0.2-0.3	13167
0.3-0.4	2510
0.4-0.5	1652
0.5-0.6	1158
0.6-0.7	397
0.7-0.8	22
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	0.7582	NPC108011
Intermediate Similarity	0.7473	NPC307191
Intermediate Similarity	0.7389	NPC317054
Intermediate Similarity	0.7346	NPC471322
Intermediate Similarity	0.7288	NPC247987
Intermediate Similarity	0.7232	NPC253687
Intermediate Similarity	0.7211	NPC473342
Intermediate Similarity	0.7211	NPC304187
Intermediate Similarity	0.7211	NPC477166
Intermediate Similarity	0.7211	NPC477167
Intermediate Similarity	0.7182	NPC82331
Intermediate Similarity	0.7158	NPC474958
Intermediate Similarity	0.7151	NPC17751
Intermediate Similarity	0.7151	NPC280864
Intermediate Similarity	0.7143	NPC316811
Intermediate Similarity	0.7135	NPC470203
Intermediate Similarity	0.7079	NPC470204
Intermediate Similarity	0.7056	NPC2165
Intermediate Similarity	0.7056	NPC274229
Intermediate Similarity	0.7056	NPC195507
Intermediate Similarity	0.7045	NPC120070
Intermediate Similarity	0.7019	NPC27740
Remote Similarity	0.6995	NPC474180
Remote Similarity	0.6995	NPC188821
Remote Similarity	0.6949	NPC34844
Remote Similarity	0.694	NPC97343
Remote Similarity	0.6939	NPC474389
Remote Similarity	0.6936	NPC204141
Remote Similarity	0.6923	NPC49217
Remote Similarity	0.6897	NPC316069
Remote Similarity	0.6893	NPC232798
Remote Similarity	0.6893	NPC141926
Remote Similarity	0.6879	NPC84268
Remote Similarity	0.6865	NPC477611
Remote Similarity	0.6862	NPC16659
Remote Similarity	0.6851	NPC225018
Remote Similarity	0.6839	NPC231536
Remote Similarity	0.6836	NPC470233
Remote Similarity	0.6832	NPC265605
Remote Similarity	0.6832	NPC182570
Remote Similarity	0.6832	NPC48564
Remote Similarity	0.6828	NPC280297
Remote Similarity	0.6826	NPC101165
Remote Similarity	0.6818	NPC282531
Remote Similarity	0.6809	NPC265710
Remote Similarity	0.68	NPC143872
Remote Similarity	0.6796	NPC122141
Remote Similarity	0.6768	NPC245244
Remote Similarity	0.6768	NPC166424
Remote Similarity	0.6768	NPC146373
Remote Similarity	0.676	NPC476297
Remote Similarity	0.676	NPC476219
Remote Similarity	0.675	NPC469308
Remote Similarity	0.6743	NPC314372
Remote Similarity	0.6742	NPC469975
Remote Similarity	0.6724	NPC190296
Remote Similarity	0.6705	NPC63545
Remote Similarity	0.67	NPC303820
Remote Similarity	0.67	NPC205254
Remote Similarity	0.67	NPC106771
Remote Similarity	0.67	NPC23420
Remote Similarity	0.6685	NPC24678
Remote Similarity	0.6685	NPC105818
Remote Similarity	0.6685	NPC40070
Remote Similarity	0.6667	NPC469811
Remote Similarity	0.6667	NPC282398
Remote Similarity	0.6667	NPC475935
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6667	NPC94211
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC52909
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.6648	NPC159856
Remote Similarity	0.6647	NPC110126
Remote Similarity	0.6647	NPC73767
Remote Similarity	0.663	NPC149265
Remote Similarity	0.6629	NPC321911
Remote Similarity	0.6628	NPC105127
Remote Similarity	0.6614	NPC121903
Remote Similarity	0.6611	NPC325903
Remote Similarity	0.6611	NPC469765
Remote Similarity	0.6611	NPC73952
Remote Similarity	0.6611	NPC259644
Remote Similarity	0.6611	NPC469763
Remote Similarity	0.6611	NPC25008
Remote Similarity	0.6611	NPC469760
Remote Similarity	0.6611	NPC469786
Remote Similarity	0.6609	NPC469783
Remote Similarity	0.6609	NPC469768
Remote Similarity	0.6609	NPC469761
Remote Similarity	0.6609	NPC469779
Remote Similarity	0.6609	NPC469780
Remote Similarity	0.6609	NPC469767
Remote Similarity	0.6609	NPC469784
Remote Similarity	0.6587	NPC470702
Remote Similarity	0.6587	NPC473218
Remote Similarity	0.6587	NPC471603
Remote Similarity	0.6587	NPC471313
Remote Similarity	0.6587	NPC471311
Remote Similarity	0.6575	NPC80597
Remote Similarity	0.6575	NPC212376
Remote Similarity	0.6575	NPC75540
Remote Similarity	0.6575	NPC70922
Remote Similarity	0.6575	NPC211572
Remote Similarity	0.6573	NPC114209
Remote Similarity	0.6573	NPC470111
Remote Similarity	0.6573	NPC471957
Remote Similarity	0.6571	NPC469766
Remote Similarity	0.657	NPC96102
Remote Similarity	0.6559	NPC109447
Remote Similarity	0.6557	NPC135141
Remote Similarity	0.6557	NPC92796
Remote Similarity	0.6557	NPC56765
Remote Similarity	0.6555	NPC470703
Remote Similarity	0.6552	NPC88097
Remote Similarity	0.6548	NPC89490
Remote Similarity	0.6543	NPC54214
Remote Similarity	0.6538	NPC469785
Remote Similarity	0.6536	NPC2272
Remote Similarity	0.6532	NPC125746
Remote Similarity	0.6532	NPC84911
Remote Similarity	0.6531	NPC472289
Remote Similarity	0.6529	NPC256893
Remote Similarity	0.6529	NPC82295
Remote Similarity	0.6529	NPC324611
Remote Similarity	0.6526	NPC136441
Remote Similarity	0.6512	NPC198988
Remote Similarity	0.6509	NPC475105
Remote Similarity	0.6509	NPC475090
Remote Similarity	0.6509	NPC329896
Remote Similarity	0.6506	NPC476322
Remote Similarity	0.6503	NPC129721
Remote Similarity	0.6503	NPC469762
Remote Similarity	0.6503	NPC236711
Remote Similarity	0.6489	NPC194411
Remote Similarity	0.6485	NPC201266
Remote Similarity	0.6485	NPC136957
Remote Similarity	0.6485	NPC475914
Remote Similarity	0.6485	NPC268744
Remote Similarity	0.6485	NPC19696
Remote Similarity	0.6485	NPC153123
Remote Similarity	0.6485	NPC474318
Remote Similarity	0.6485	NPC220797
Remote Similarity	0.6484	NPC470323
Remote Similarity	0.6481	NPC240136
Remote Similarity	0.6481	NPC471402
Remote Similarity	0.6481	NPC297486
Remote Similarity	0.6477	NPC63157
Remote Similarity	0.6477	NPC473868
Remote Similarity	0.6474	NPC29886
Remote Similarity	0.6474	NPC325252
Remote Similarity	0.6474	NPC261195
Remote Similarity	0.6471	NPC49954
Remote Similarity	0.6471	NPC478183
Remote Similarity	0.6471	NPC474561
Remote Similarity	0.6471	NPC160105
Remote Similarity	0.6468	NPC156003
Remote Similarity	0.6468	NPC475286
Remote Similarity	0.6468	NPC174281
Remote Similarity	0.6467	NPC6436
Remote Similarity	0.6467	NPC300238
Remote Similarity	0.6464	NPC216713
Remote Similarity	0.6455	NPC267078
Remote Similarity	0.6455	NPC935
Remote Similarity	0.6453	NPC269203
Remote Similarity	0.6453	NPC13456
Remote Similarity	0.6453	NPC77241
Remote Similarity	0.6453	NPC166209
Remote Similarity	0.6452	NPC478184
Remote Similarity	0.6452	NPC317105
Remote Similarity	0.6448	NPC476464
Remote Similarity	0.6446	NPC46358
Remote Similarity	0.6446	NPC290094
Remote Similarity	0.6442	NPC91958
Remote Similarity	0.644	NPC280852
Remote Similarity	0.6437	NPC150259
Remote Similarity	0.6437	NPC314102
Remote Similarity	0.6437	NPC251722
Remote Similarity	0.6437	NPC65408
Remote Similarity	0.6436	NPC63751
Remote Similarity	0.6432	NPC475736
Remote Similarity	0.6432	NPC279918
Remote Similarity	0.6429	NPC200214
Remote Similarity	0.6425	NPC474357
Remote Similarity	0.6425	NPC288838
Remote Similarity	0.6421	NPC288074
Remote Similarity	0.642	NPC279081
Remote Similarity	0.642	NPC59084
Remote Similarity	0.6409	NPC53947
Remote Similarity	0.6408	NPC470505
Remote Similarity	0.6404	NPC237414
Remote Similarity	0.6398	NPC282231
Remote Similarity	0.6394	NPC116555
Remote Similarity	0.6387	NPC275305
Remote Similarity	0.6387	NPC37423
Remote Similarity	0.6386	NPC262898
Remote Similarity	0.6385	NPC477114
Remote Similarity	0.6379	NPC216159
Remote Similarity	0.6378	NPC206819

Drug Structure

NPD2367 OpenBabel08211702172D 28 30 0 0 1 0 0 0 0 0999 V2000 7.1118 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6996 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.7862 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 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 2.6456 -0.4067 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 3.3147 0.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2928 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 0.0228 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 4.8970 1.0409 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 7.8806 0.7273 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 4.3092 0.2319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 0.9364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 1.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 1.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 2.7635 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 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 1 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 16 23 2 3 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000223
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9910486
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.05
ALogP	1.4983
MLogP	2.34
XLogP	5.45
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	60.75
RO5 Violation	1