NPASS drugs

Drug Information

Drug ID:	NPD2307
Drug Name:	CP-67015
Molecular Formula:	C17H12F2N2O3
Canonical SMILES:	CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F
Standard InCHI:	InChI=1S/C17H12F2N2O3/c1-2-21-8-11(17(23)24)16(22)10-7-12(18)13(14(19)15(10)21)9-3-5-20-6-4-9/h3-8H,2H2,1H3,(H,23,24)
Standard InCHIKey:	AVTJRMCCKOBMQP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2307

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	245
0.1-0.2	1746
0.2-0.3	8299
0.3-0.4	12866
0.4-0.5	4871
0.5-0.6	1475
0.6-0.7	1239
0.7-0.8	148
0.8-0.85	1
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	0.8254	NPC202812
Intermediate Similarity	0.7872	NPC285923
Intermediate Similarity	0.7772	NPC318183
Intermediate Similarity	0.7755	NPC474916
Intermediate Similarity	0.7688	NPC57398
Intermediate Similarity	0.7663	NPC70949
Intermediate Similarity	0.7594	NPC139763
Intermediate Similarity	0.7566	NPC248462
Intermediate Similarity	0.75	NPC207851
Intermediate Similarity	0.75	NPC469529
Intermediate Similarity	0.7475	NPC472116
Intermediate Similarity	0.7474	NPC164340
Intermediate Similarity	0.7448	NPC159125
Intermediate Similarity	0.7438	NPC314648
Intermediate Similarity	0.7427	NPC309845
Intermediate Similarity	0.7426	NPC328318
Intermediate Similarity	0.7426	NPC328596
Intermediate Similarity	0.7418	NPC229893
Intermediate Similarity	0.7405	NPC265100
Intermediate Similarity	0.7398	NPC83111
Intermediate Similarity	0.7398	NPC154339
Intermediate Similarity	0.7385	NPC278434
Intermediate Similarity	0.7382	NPC55772
Intermediate Similarity	0.7374	NPC267343
Intermediate Similarity	0.7363	NPC81535
Intermediate Similarity	0.735	NPC90229
Intermediate Similarity	0.7347	NPC44354
Intermediate Similarity	0.7344	NPC73994
Intermediate Similarity	0.7333	NPC62749
Intermediate Similarity	0.733	NPC157583
Intermediate Similarity	0.733	NPC111275
Intermediate Similarity	0.7326	NPC41717
Intermediate Similarity	0.7323	NPC216550
Intermediate Similarity	0.7321	NPC317752
Intermediate Similarity	0.7317	NPC313796
Intermediate Similarity	0.7317	NPC313345
Intermediate Similarity	0.7317	NPC314855
Intermediate Similarity	0.7317	NPC317373
Intermediate Similarity	0.7317	NPC315638
Intermediate Similarity	0.7296	NPC472323
Intermediate Similarity	0.7291	NPC471944
Intermediate Similarity	0.7287	NPC78020
Intermediate Similarity	0.7282	NPC314297
Intermediate Similarity	0.7282	NPC282103
Intermediate Similarity	0.7282	NPC315545
Intermediate Similarity	0.7277	NPC267885
Intermediate Similarity	0.7273	NPC318299
Intermediate Similarity	0.7268	NPC327592
Intermediate Similarity	0.7268	NPC243058
Intermediate Similarity	0.7263	NPC167400
Intermediate Similarity	0.7254	NPC15840
Intermediate Similarity	0.7253	NPC70406
Intermediate Similarity	0.725	NPC220151
Intermediate Similarity	0.725	NPC19692
Intermediate Similarity	0.7236	NPC56170
Intermediate Similarity	0.7233	NPC238457
Intermediate Similarity	0.7231	NPC203635
Intermediate Similarity	0.7231	NPC46895
Intermediate Similarity	0.7225	NPC203468
Intermediate Similarity	0.7225	NPC110500
Intermediate Similarity	0.7225	NPC149155
Intermediate Similarity	0.7216	NPC113626
Intermediate Similarity	0.7211	NPC292265
Intermediate Similarity	0.7211	NPC249614
Intermediate Similarity	0.7202	NPC126709
Intermediate Similarity	0.7202	NPC248041
Intermediate Similarity	0.7189	NPC129721
Intermediate Similarity	0.7178	NPC227582
Intermediate Similarity	0.7178	NPC167710
Intermediate Similarity	0.7177	NPC314834
Intermediate Similarity	0.7172	NPC175474
Intermediate Similarity	0.7166	NPC242116
Intermediate Similarity	0.7165	NPC61011
Intermediate Similarity	0.7157	NPC235684
Intermediate Similarity	0.7157	NPC90415
Intermediate Similarity	0.7151	NPC80681
Intermediate Similarity	0.715	NPC64436
Intermediate Similarity	0.715	NPC219848
Intermediate Similarity	0.7143	NPC114637
Intermediate Similarity	0.7143	NPC258480
Intermediate Similarity	0.7129	NPC128244
Intermediate Similarity	0.7129	NPC472293
Intermediate Similarity	0.7121	NPC206186
Intermediate Similarity	0.712	NPC273532
Intermediate Similarity	0.712	NPC251391
Intermediate Similarity	0.7114	NPC269886
Intermediate Similarity	0.7114	NPC247735
Intermediate Similarity	0.7114	NPC472295
Intermediate Similarity	0.7114	NPC472210
Intermediate Similarity	0.7114	NPC81802
Intermediate Similarity	0.7113	NPC256268
Intermediate Similarity	0.7113	NPC283219
Intermediate Similarity	0.7111	NPC159630
Intermediate Similarity	0.7111	NPC230085
Intermediate Similarity	0.7109	NPC6865
Intermediate Similarity	0.7109	NPC153980
Intermediate Similarity	0.7108	NPC123395
Intermediate Similarity	0.7104	NPC313889
Intermediate Similarity	0.71	NPC473763
Intermediate Similarity	0.71	NPC138370
Intermediate Similarity	0.71	NPC117244
Intermediate Similarity	0.7098	NPC84347
Intermediate Similarity	0.7091	NPC116622
Intermediate Similarity	0.7088	NPC105811
Intermediate Similarity	0.7081	NPC263455
Intermediate Similarity	0.7081	NPC209362
Intermediate Similarity	0.7079	NPC135950
Intermediate Similarity	0.7079	NPC157828
Intermediate Similarity	0.7079	NPC195239
Intermediate Similarity	0.7079	NPC146724
Intermediate Similarity	0.7077	NPC24864
Intermediate Similarity	0.7077	NPC471997
Intermediate Similarity	0.7073	NPC252338
Intermediate Similarity	0.7072	NPC467188
Intermediate Similarity	0.7065	NPC472292
Intermediate Similarity	0.7062	NPC72956
Intermediate Similarity	0.7062	NPC82370
Intermediate Similarity	0.7062	NPC83774
Intermediate Similarity	0.7062	NPC284775
Intermediate Similarity	0.7062	NPC237188
Intermediate Similarity	0.7062	NPC234987
Intermediate Similarity	0.7062	NPC145885
Intermediate Similarity	0.7062	NPC14113
Intermediate Similarity	0.7062	NPC84827
Intermediate Similarity	0.7059	NPC131887
Intermediate Similarity	0.7056	NPC477003
Intermediate Similarity	0.7056	NPC467063
Intermediate Similarity	0.7047	NPC303225
Intermediate Similarity	0.7044	NPC11445
Intermediate Similarity	0.7041	NPC191415
Intermediate Similarity	0.7033	NPC193238
Intermediate Similarity	0.7028	NPC471194
Intermediate Similarity	0.7028	NPC471193
Intermediate Similarity	0.7027	NPC312860
Intermediate Similarity	0.7026	NPC219336
Intermediate Similarity	0.7026	NPC213468
Intermediate Similarity	0.7024	NPC472296
Intermediate Similarity	0.7024	NPC472297
Intermediate Similarity	0.7024	NPC103361
Intermediate Similarity	0.7021	NPC322644
Intermediate Similarity	0.7005	NPC143533
Intermediate Similarity	0.7	NPC111602
Intermediate Similarity	0.7	NPC321708
Intermediate Similarity	0.7	NPC102338
Intermediate Similarity	0.7	NPC183805
Intermediate Similarity	0.7	NPC196251
Intermediate Similarity	0.7	NPC63199
Intermediate Similarity	0.7	NPC221873
Intermediate Similarity	0.7	NPC255909
Remote Similarity	0.6995	NPC221100
Remote Similarity	0.6995	NPC477976
Remote Similarity	0.6995	NPC234078
Remote Similarity	0.6985	NPC118084
Remote Similarity	0.6985	NPC66210
Remote Similarity	0.6985	NPC315555
Remote Similarity	0.6977	NPC27041
Remote Similarity	0.6976	NPC67288
Remote Similarity	0.6976	NPC149708
Remote Similarity	0.6976	NPC52557
Remote Similarity	0.6974	NPC15573
Remote Similarity	0.6974	NPC183662
Remote Similarity	0.6974	NPC217372
Remote Similarity	0.6971	NPC98715
Remote Similarity	0.697	NPC472119
Remote Similarity	0.6967	NPC271862
Remote Similarity	0.6963	NPC237740
Remote Similarity	0.6961	NPC109922
Remote Similarity	0.6961	NPC245916
Remote Similarity	0.6959	NPC276657
Remote Similarity	0.6959	NPC469938
Remote Similarity	0.6959	NPC293216
Remote Similarity	0.6957	NPC123906
Remote Similarity	0.6948	NPC118940
Remote Similarity	0.6941	NPC57797
Remote Similarity	0.6941	NPC250807
Remote Similarity	0.6938	NPC472259
Remote Similarity	0.6935	NPC107287
Remote Similarity	0.6935	NPC472107
Remote Similarity	0.6935	NPC79062
Remote Similarity	0.6934	NPC470020
Remote Similarity	0.6933	NPC477549
Remote Similarity	0.6931	NPC476460
Remote Similarity	0.6931	NPC27904
Remote Similarity	0.6931	NPC114974
Remote Similarity	0.693	NPC477909
Remote Similarity	0.693	NPC471192
Remote Similarity	0.693	NPC42678
Remote Similarity	0.693	NPC477907
Remote Similarity	0.6927	NPC141454
Remote Similarity	0.6923	NPC74575
Remote Similarity	0.6923	NPC122968
Remote Similarity	0.6923	NPC228377
Remote Similarity	0.6923	NPC477787
Remote Similarity	0.6923	NPC328186
Remote Similarity	0.6919	NPC63041
Remote Similarity	0.6915	NPC213914
Remote Similarity	0.6912	NPC289299
Remote Similarity	0.6912	NPC216428
Remote Similarity	0.6912	NPC57994
Remote Similarity	0.6909	NPC473850

Drug Structure

NPD2307 OpenBabel08211702172D 25 27 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 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 1.0000 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 -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 -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 -0.8660 -1.5000 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 -2.5981 -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 -1.7321 -0.0000 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 0.0000 -2.0000 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 -3.4641 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 1 2 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015043
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.08
ALogP	0.5729
MLogP	2.56
XLogP	3.392
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	70.5
RO5 Violation	0