NPASS drugs

Drug Information

Drug ID:	NPD2317
Drug Name:
Molecular Formula:	C17H13ClN4O2
Canonical SMILES:	NC(=N)Nc1ncc(c2c1cc(cc2)c1cccc(c1)C(=O)O)Cl
Standard InCHI:	InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
Standard InCHIKey:	UXNWIRHZMHGOCE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2317

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	319
0.1-0.2	2121
0.2-0.3	8791
0.3-0.4	10697
0.4-0.5	6627
0.5-0.6	1919
0.6-0.7	410
0.7-0.8	6
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	0.758	NPC116622
Intermediate Similarity	0.7222	NPC164340
Intermediate Similarity	0.7071	NPC139763
Intermediate Similarity	0.7024	NPC44354
Intermediate Similarity	0.7019	NPC146724
Intermediate Similarity	0.7	NPC474916
Remote Similarity	0.699	NPC41717
Remote Similarity	0.6912	NPC207851
Remote Similarity	0.6898	NPC243850
Remote Similarity	0.6829	NPC285923
Remote Similarity	0.6827	NPC83111
Remote Similarity	0.6812	NPC254762
Remote Similarity	0.6812	NPC278434
Remote Similarity	0.6802	NPC177996
Remote Similarity	0.6802	NPC147983
Remote Similarity	0.6765	NPC471997
Remote Similarity	0.6714	NPC90229
Remote Similarity	0.6713	NPC57398
Remote Similarity	0.6711	NPC48317
Remote Similarity	0.6652	NPC309845
Remote Similarity	0.6631	NPC114310
Remote Similarity	0.6622	NPC82370
Remote Similarity	0.6621	NPC175602
Remote Similarity	0.662	NPC470279
Remote Similarity	0.6604	NPC56170
Remote Similarity	0.6602	NPC271792
Remote Similarity	0.6594	NPC229893
Remote Similarity	0.6585	NPC74619
Remote Similarity	0.658	NPC192712
Remote Similarity	0.6578	NPC62995
Remote Similarity	0.6562	NPC167400
Remote Similarity	0.6553	NPC213468
Remote Similarity	0.6547	NPC72956
Remote Similarity	0.6533	NPC322644
Remote Similarity	0.6532	NPC61038
Remote Similarity	0.6527	NPC295452
Remote Similarity	0.6527	NPC171393
Remote Similarity	0.6518	NPC6865
Remote Similarity	0.6518	NPC471193
Remote Similarity	0.6518	NPC471194
Remote Similarity	0.6518	NPC153980
Remote Similarity	0.6516	NPC471536
Remote Similarity	0.6514	NPC471944
Remote Similarity	0.6504	NPC42678
Remote Similarity	0.6504	NPC477909
Remote Similarity	0.6504	NPC477907
Remote Similarity	0.6502	NPC470020
Remote Similarity	0.6496	NPC315062
Remote Similarity	0.6496	NPC267853
Remote Similarity	0.6495	NPC103230
Remote Similarity	0.6495	NPC45850
Remote Similarity	0.6491	NPC216428
Remote Similarity	0.6489	NPC282247
Remote Similarity	0.6484	NPC328596
Remote Similarity	0.6484	NPC328318
Remote Similarity	0.6479	NPC138370
Remote Similarity	0.6476	NPC27041
Remote Similarity	0.6468	NPC244897
Remote Similarity	0.6455	NPC471312
Remote Similarity	0.6453	NPC472844
Remote Similarity	0.645	NPC130570
Remote Similarity	0.6447	NPC62367
Remote Similarity	0.6444	NPC471603
Remote Similarity	0.6441	NPC193238
Remote Similarity	0.6435	NPC473317
Remote Similarity	0.6432	NPC471192
Remote Similarity	0.6425	NPC289086
Remote Similarity	0.6419	NPC84815
Remote Similarity	0.6419	NPC301368
Remote Similarity	0.6417	NPC322488
Remote Similarity	0.6416	NPC207866
Remote Similarity	0.6416	NPC317752
Remote Similarity	0.6414	NPC316411
Remote Similarity	0.6413	NPC63041
Remote Similarity	0.6413	NPC266249
Remote Similarity	0.6411	NPC63109
Remote Similarity	0.6407	NPC127720
Remote Similarity	0.6407	NPC127026
Remote Similarity	0.6404	NPC471016
Remote Similarity	0.6398	NPC282103
Remote Similarity	0.6396	NPC317373
Remote Similarity	0.6389	NPC135950
Remote Similarity	0.6388	NPC237740
Remote Similarity	0.6386	NPC97367
Remote Similarity	0.6385	NPC183805
Remote Similarity	0.6385	NPC321708
Remote Similarity	0.6384	NPC48042
Remote Similarity	0.6384	NPC472550
Remote Similarity	0.6384	NPC304179
Remote Similarity	0.6381	NPC243058
Remote Similarity	0.6379	NPC471980
Remote Similarity	0.6377	NPC84347
Remote Similarity	0.6376	NPC131887
Remote Similarity	0.6373	NPC78020
Remote Similarity	0.6373	NPC70949
Remote Similarity	0.6372	NPC110182
Remote Similarity	0.6372	NPC118940
Remote Similarity	0.6372	NPC318299
Remote Similarity	0.6364	NPC477912
Remote Similarity	0.636	NPC104712
Remote Similarity	0.636	NPC470306
Remote Similarity	0.6359	NPC477976
Remote Similarity	0.6359	NPC302159
Remote Similarity	0.6356	NPC477112
Remote Similarity	0.6356	NPC123839
Remote Similarity	0.6352	NPC125597
Remote Similarity	0.6351	NPC327592
Remote Similarity	0.6347	NPC103361
Remote Similarity	0.6346	NPC111275
Remote Similarity	0.6346	NPC237188
Remote Similarity	0.6346	NPC219848
Remote Similarity	0.6343	NPC473821
Remote Similarity	0.6339	NPC116555
Remote Similarity	0.6332	NPC206343
Remote Similarity	0.6332	NPC477908
Remote Similarity	0.6332	NPC471014
Remote Similarity	0.6332	NPC6981
Remote Similarity	0.6332	NPC263455
Remote Similarity	0.6332	NPC469727
Remote Similarity	0.6332	NPC475408
Remote Similarity	0.633	NPC74153
Remote Similarity	0.633	NPC141454
Remote Similarity	0.633	NPC78767
Remote Similarity	0.633	NPC473814
Remote Similarity	0.6329	NPC203468
Remote Similarity	0.6329	NPC110500
Remote Similarity	0.6329	NPC149155
Remote Similarity	0.6329	NPC303225
Remote Similarity	0.6325	NPC470018
Remote Similarity	0.6316	NPC4421
Remote Similarity	0.6316	NPC29702
Remote Similarity	0.6316	NPC256268
Remote Similarity	0.6313	NPC202812
Remote Similarity	0.6313	NPC93390
Remote Similarity	0.6311	NPC273532
Remote Similarity	0.6304	NPC294579
Remote Similarity	0.6304	NPC158020
Remote Similarity	0.6304	NPC473115
Remote Similarity	0.6304	NPC6576
Remote Similarity	0.6304	NPC75600
Remote Similarity	0.6304	NPC473089
Remote Similarity	0.6304	NPC212768
Remote Similarity	0.6304	NPC144779
Remote Similarity	0.6301	NPC67288
Remote Similarity	0.63	NPC472553
Remote Similarity	0.6298	NPC267885
Remote Similarity	0.6298	NPC74575
Remote Similarity	0.6296	NPC471448
Remote Similarity	0.6295	NPC475835
Remote Similarity	0.6291	NPC90415
Remote Similarity	0.6291	NPC62749
Remote Similarity	0.6291	NPC160381
Remote Similarity	0.6282	NPC328154
Remote Similarity	0.6282	NPC477902
Remote Similarity	0.6281	NPC312860
Remote Similarity	0.6278	NPC473376
Remote Similarity	0.6277	NPC472555
Remote Similarity	0.6275	NPC477975
Remote Similarity	0.6274	NPC203635
Remote Similarity	0.6273	NPC123395
Remote Similarity	0.627	NPC208522
Remote Similarity	0.6268	NPC157583
Remote Similarity	0.6261	NPC471617
Remote Similarity	0.6261	NPC49547
Remote Similarity	0.6256	NPC227582
Remote Similarity	0.6256	NPC159630
Remote Similarity	0.6256	NPC230085
Remote Similarity	0.6255	NPC473506
Remote Similarity	0.6255	NPC148860
Remote Similarity	0.625	NPC276657
Remote Similarity	0.6245	NPC319128
Remote Similarity	0.6245	NPC228331
Remote Similarity	0.6244	NPC315491
Remote Similarity	0.6244	NPC45459
Remote Similarity	0.6244	NPC213308
Remote Similarity	0.6244	NPC98187
Remote Similarity	0.6239	NPC76565
Remote Similarity	0.6239	NPC57797
Remote Similarity	0.6239	NPC250807
Remote Similarity	0.6238	NPC283219
Remote Similarity	0.6238	NPC80681
Remote Similarity	0.6238	NPC55772
Remote Similarity	0.6238	NPC248041
Remote Similarity	0.6238	NPC126709
Remote Similarity	0.6238	NPC113812
Remote Similarity	0.6233	NPC98715
Remote Similarity	0.6232	NPC302647
Remote Similarity	0.6229	NPC476110
Remote Similarity	0.6229	NPC124029
Remote Similarity	0.6229	NPC477787
Remote Similarity	0.6229	NPC211920
Remote Similarity	0.6229	NPC122968
Remote Similarity	0.6229	NPC475600
Remote Similarity	0.6229	NPC285411
Remote Similarity	0.6229	NPC475631
Remote Similarity	0.6229	NPC328186
Remote Similarity	0.6229	NPC228377
Remote Similarity	0.6229	NPC87152
Remote Similarity	0.6229	NPC14116
Remote Similarity	0.6228	NPC292517

Drug Structure

NPD2317 OpenBabel08211702172D 29 31 0 0 0 0 0 0 0 0999 V2000 6.0622 0.5000 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 6.0622 1.5000 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 2.5981 -1.5000 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 2.5981 0.5000 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 4.3301 0.5000 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 5.1962 2.0000 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 1.7321 0.0000 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 0.8660 0.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 Cl 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 1.7321 3.0000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 9 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018048
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9885167
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.07
ALogP	0.035
MLogP	2.56
XLogP	4.637
HDA	6
HBD	4
Rotatable Bonds	7
TPSA	112.09
RO5 Violation	0