NPASS drugs

Drug Information

Drug ID:	NPD7203
Drug Name:
Molecular Formula:	C29H31FN4O3
Canonical SMILES:	Cc1cnc(c(c1)O)C(=O)N1CCC(=CC(=N[C@@H]2CCN(C2)Cc2ccc3c(c2)ccc(c3)F)O)CC1
Standard InCHI:	InChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1
Standard InCHIKey:	LHTPHICFHRATTG-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7203

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	406
0.1-0.2	2450
0.2-0.3	9855
0.3-0.4	7280
0.4-0.5	7727
0.5-0.6	2076
0.6-0.7	1040
0.7-0.8	56
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	0.7713	NPC186351
Intermediate Similarity	0.7636	NPC313804
Intermediate Similarity	0.7636	NPC315804
Intermediate Similarity	0.7606	NPC472259
Intermediate Similarity	0.7577	NPC477516
Intermediate Similarity	0.7378	NPC216612
Intermediate Similarity	0.7378	NPC478141
Intermediate Similarity	0.7358	NPC473814
Intermediate Similarity	0.7358	NPC78767
Intermediate Similarity	0.7346	NPC93390
Intermediate Similarity	0.7328	NPC477549
Intermediate Similarity	0.7297	NPC237740
Intermediate Similarity	0.7294	NPC316403
Intermediate Similarity	0.7268	NPC271792
Intermediate Similarity	0.7227	NPC61038
Intermediate Similarity	0.7215	NPC316224
Intermediate Similarity	0.7196	NPC74153
Intermediate Similarity	0.7186	NPC326363
Intermediate Similarity	0.7169	NPC175602
Intermediate Similarity	0.7168	NPC269270
Intermediate Similarity	0.7156	NPC3715
Intermediate Similarity	0.7156	NPC27041
Intermediate Similarity	0.7155	NPC477112
Intermediate Similarity	0.7143	NPC253810
Intermediate Similarity	0.7143	NPC75179
Intermediate Similarity	0.7137	NPC14686
Intermediate Similarity	0.7137	NPC182222
Intermediate Similarity	0.7136	NPC473821
Intermediate Similarity	0.7129	NPC295158
Intermediate Similarity	0.7111	NPC322064
Intermediate Similarity	0.7107	NPC316110
Intermediate Similarity	0.7107	NPC313587
Intermediate Similarity	0.7107	NPC315893
Intermediate Similarity	0.7104	NPC477111
Intermediate Similarity	0.7101	NPC52831
Intermediate Similarity	0.7101	NPC72905
Intermediate Similarity	0.7101	NPC473312
Intermediate Similarity	0.7101	NPC325705
Intermediate Similarity	0.7098	NPC207866
Intermediate Similarity	0.7089	NPC471448
Intermediate Similarity	0.7078	NPC200836
Intermediate Similarity	0.7076	NPC184225
Intermediate Similarity	0.7064	NPC325976
Intermediate Similarity	0.7056	NPC24370
Intermediate Similarity	0.7056	NPC319232
Intermediate Similarity	0.7054	NPC110182
Intermediate Similarity	0.7032	NPC328318
Intermediate Similarity	0.7032	NPC328596
Intermediate Similarity	0.7032	NPC211813
Intermediate Similarity	0.7032	NPC57398
Intermediate Similarity	0.7027	NPC287208
Intermediate Similarity	0.7021	NPC141053
Intermediate Similarity	0.7015	NPC124542
Intermediate Similarity	0.7015	NPC471177
Intermediate Similarity	0.7015	NPC59779
Intermediate Similarity	0.7	NPC53144
Remote Similarity	0.6982	NPC270918
Remote Similarity	0.6974	NPC314270
Remote Similarity	0.697	NPC322482
Remote Similarity	0.6967	NPC137353
Remote Similarity	0.6949	NPC329631
Remote Similarity	0.6946	NPC477861
Remote Similarity	0.6946	NPC471178
Remote Similarity	0.6937	NPC477113
Remote Similarity	0.6937	NPC317373
Remote Similarity	0.6936	NPC476451
Remote Similarity	0.693	NPC56170
Remote Similarity	0.693	NPC469727
Remote Similarity	0.6929	NPC142385
Remote Similarity	0.6927	NPC212213
Remote Similarity	0.6927	NPC474916
Remote Similarity	0.6923	NPC157583
Remote Similarity	0.6914	NPC161801
Remote Similarity	0.691	NPC132631
Remote Similarity	0.691	NPC103687
Remote Similarity	0.6904	NPC41679
Remote Similarity	0.6901	NPC36498
Remote Similarity	0.6892	NPC327592
Remote Similarity	0.6887	NPC241025
Remote Similarity	0.6881	NPC90229
Remote Similarity	0.6878	NPC323752
Remote Similarity	0.6878	NPC220852
Remote Similarity	0.6872	NPC151781
Remote Similarity	0.6872	NPC74562
Remote Similarity	0.6872	NPC316181
Remote Similarity	0.6862	NPC285343
Remote Similarity	0.6862	NPC28945
Remote Similarity	0.6854	NPC94752
Remote Similarity	0.6853	NPC220851
Remote Similarity	0.6849	NPC472284
Remote Similarity	0.6842	NPC237188
Remote Similarity	0.684	NPC207851
Remote Similarity	0.6835	NPC207686
Remote Similarity	0.6829	NPC41717
Remote Similarity	0.6827	NPC139763
Remote Similarity	0.6818	NPC476167
Remote Similarity	0.6816	NPC63971
Remote Similarity	0.6816	NPC91868
Remote Similarity	0.6816	NPC475070
Remote Similarity	0.6814	NPC85273
Remote Similarity	0.6814	NPC470020
Remote Similarity	0.6812	NPC477110
Remote Similarity	0.6809	NPC244536
Remote Similarity	0.6806	NPC473763
Remote Similarity	0.6806	NPC117244
Remote Similarity	0.6805	NPC477585
Remote Similarity	0.6805	NPC477588
Remote Similarity	0.6805	NPC477586
Remote Similarity	0.6805	NPC477590
Remote Similarity	0.6798	NPC236668
Remote Similarity	0.6789	NPC146724
Remote Similarity	0.6787	NPC53534
Remote Similarity	0.6781	NPC210434
Remote Similarity	0.6777	NPC24864
Remote Similarity	0.6777	NPC210296
Remote Similarity	0.6773	NPC239954
Remote Similarity	0.6773	NPC192315
Remote Similarity	0.6769	NPC146976
Remote Similarity	0.6765	NPC279189
Remote Similarity	0.6765	NPC200553
Remote Similarity	0.6765	NPC196718
Remote Similarity	0.6763	NPC166722
Remote Similarity	0.6757	NPC471944
Remote Similarity	0.6752	NPC476817
Remote Similarity	0.6747	NPC478045
Remote Similarity	0.6747	NPC472435
Remote Similarity	0.6744	NPC206186
Remote Similarity	0.6743	NPC198673
Remote Similarity	0.6741	NPC470500
Remote Similarity	0.674	NPC309845
Remote Similarity	0.674	NPC5145
Remote Similarity	0.6737	NPC6215
Remote Similarity	0.6737	NPC476491
Remote Similarity	0.6731	NPC252590
Remote Similarity	0.673	NPC164340
Remote Similarity	0.6729	NPC311282
Remote Similarity	0.6726	NPC470678
Remote Similarity	0.6725	NPC250448
Remote Similarity	0.6725	NPC317752
Remote Similarity	0.6722	NPC477587
Remote Similarity	0.6722	NPC477589
Remote Similarity	0.6722	NPC15801
Remote Similarity	0.6713	NPC255909
Remote Similarity	0.6711	NPC472286
Remote Similarity	0.6711	NPC472287
Remote Similarity	0.671	NPC246658
Remote Similarity	0.671	NPC476041
Remote Similarity	0.671	NPC304926
Remote Similarity	0.6706	NPC315467
Remote Similarity	0.6697	NPC168911
Remote Similarity	0.6697	NPC324149
Remote Similarity	0.6695	NPC272174
Remote Similarity	0.6695	NPC102593
Remote Similarity	0.6694	NPC474183
Remote Similarity	0.6694	NPC208522
Remote Similarity	0.6683	NPC473764
Remote Similarity	0.6683	NPC314940
Remote Similarity	0.6682	NPC228835
Remote Similarity	0.6682	NPC144381
Remote Similarity	0.6682	NPC470003
Remote Similarity	0.6681	NPC278525
Remote Similarity	0.6681	NPC471193
Remote Similarity	0.6681	NPC470730
Remote Similarity	0.6681	NPC318299
Remote Similarity	0.6681	NPC474428
Remote Similarity	0.6681	NPC6865
Remote Similarity	0.6681	NPC264285
Remote Similarity	0.6681	NPC477175
Remote Similarity	0.6681	NPC471194
Remote Similarity	0.6681	NPC53344
Remote Similarity	0.6681	NPC24019
Remote Similarity	0.6681	NPC153980
Remote Similarity	0.668	NPC478009
Remote Similarity	0.668	NPC478010
Remote Similarity	0.668	NPC162002
Remote Similarity	0.6667	NPC470731
Remote Similarity	0.6667	NPC472436
Remote Similarity	0.6667	NPC329541
Remote Similarity	0.6667	NPC469938
Remote Similarity	0.6667	NPC474896
Remote Similarity	0.6667	NPC230403
Remote Similarity	0.6667	NPC123395
Remote Similarity	0.6667	NPC22481
Remote Similarity	0.6653	NPC26543
Remote Similarity	0.6653	NPC15406
Remote Similarity	0.6653	NPC475969
Remote Similarity	0.6653	NPC475859
Remote Similarity	0.6652	NPC267928
Remote Similarity	0.6651	NPC11126
Remote Similarity	0.665	NPC473057
Remote Similarity	0.664	NPC314882
Remote Similarity	0.6639	NPC314954
Remote Similarity	0.6639	NPC194740
Remote Similarity	0.6639	NPC174489
Remote Similarity	0.6639	NPC148889
Remote Similarity	0.6639	NPC253675
Remote Similarity	0.6638	NPC72956
Remote Similarity	0.6638	NPC31097
Remote Similarity	0.6638	NPC293151
Remote Similarity	0.6637	NPC315491

Drug Structure

NPD7203 OpenBabel08211711362D 39 43 0 0 1 0 0 0 0 0999 V2000 2.1701 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9316 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9316 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1996 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7976 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1996 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9316 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7976 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 -1.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6637 0.4659 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 -3.9781 -0.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -2.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 2.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 1.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 31 2 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 22 23 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 6 0 0 0 26 28 2 0 0 0 0 26 35 1 0 0 0 0 27 32 2 3 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 29 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000121
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11556309
ChEBI
CAS Number

Drug Properties

Molecular Weight	502.24
ALogP	0.2424
MLogP	3.77
XLogP	4.151
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	89.26
RO5 Violation	0