NPASS drugs

Drug Information

Drug ID:	NPD7204
Drug Name:
Molecular Formula:	C29H31FN4O3
Canonical SMILES:	Fc1ccc2c(c1)ccc(c2)CN1CCC(C1)N=C(C=C1CCN(CC1)C(=O)c1c(C)cccn1=O)O
Standard InCHI:	InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35)
Standard InCHIKey:	AINQBHMFEKHERT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7204

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	2485
0.2-0.3	10539
0.3-0.4	12486
0.4-0.5	2346
0.5-0.6	1557
0.6-0.7	1004
0.7-0.8	67
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	NPC157583
Intermediate Similarity	0.7619	NPC237188
Intermediate Similarity	0.7449	NPC255909
Intermediate Similarity	0.7447	NPC32534
Intermediate Similarity	0.7394	NPC70949
Intermediate Similarity	0.7385	NPC133003
Intermediate Similarity	0.7374	NPC473763
Intermediate Similarity	0.7374	NPC117244
Intermediate Similarity	0.7363	NPC472260
Intermediate Similarity	0.7351	NPC80681
Intermediate Similarity	0.7347	NPC94752
Intermediate Similarity	0.734	NPC56233
Intermediate Similarity	0.7326	NPC478182
Intermediate Similarity	0.7317	NPC317701
Intermediate Similarity	0.7282	NPC470205
Intermediate Similarity	0.7273	NPC478185
Intermediate Similarity	0.7268	NPC328318
Intermediate Similarity	0.7268	NPC328596
Intermediate Similarity	0.7268	NPC24864
Intermediate Similarity	0.7259	NPC135601
Intermediate Similarity	0.7259	NPC17273
Intermediate Similarity	0.7259	NPC141612
Intermediate Similarity	0.7216	NPC11126
Intermediate Similarity	0.7198	NPC327592
Intermediate Similarity	0.7188	NPC161861
Intermediate Similarity	0.7181	NPC194881
Intermediate Similarity	0.7179	NPC73994
Intermediate Similarity	0.7175	NPC65408
Intermediate Similarity	0.7166	NPC293487
Intermediate Similarity	0.7164	NPC216550
Intermediate Similarity	0.7163	NPC317373
Intermediate Similarity	0.7158	NPC114637
Intermediate Similarity	0.7157	NPC474916
Intermediate Similarity	0.7157	NPC228835
Intermediate Similarity	0.7157	NPC34837
Intermediate Similarity	0.7157	NPC477003
Intermediate Similarity	0.7143	NPC191415
Intermediate Similarity	0.7143	NPC478184
Intermediate Similarity	0.7128	NPC248462
Intermediate Similarity	0.7123	NPC153980
Intermediate Similarity	0.7123	NPC471194
Intermediate Similarity	0.7123	NPC471193
Intermediate Similarity	0.7123	NPC6865
Intermediate Similarity	0.7121	NPC308931
Intermediate Similarity	0.7121	NPC99939
Intermediate Similarity	0.712	NPC473878
Intermediate Similarity	0.712	NPC40070
Intermediate Similarity	0.7108	NPC167710
Intermediate Similarity	0.7101	NPC57398
Intermediate Similarity	0.71	NPC103119
Intermediate Similarity	0.7081	NPC470679
Intermediate Similarity	0.7081	NPC217021
Intermediate Similarity	0.7081	NPC475288
Intermediate Similarity	0.7075	NPC72956
Intermediate Similarity	0.7068	NPC478183
Intermediate Similarity	0.7065	NPC324091
Intermediate Similarity	0.7062	NPC469529
Intermediate Similarity	0.7062	NPC469938
Intermediate Similarity	0.7059	NPC51054
Intermediate Similarity	0.7059	NPC128244
Intermediate Similarity	0.7053	NPC300183
Intermediate Similarity	0.7032	NPC476817
Intermediate Similarity	0.703	NPC476460
Intermediate Similarity	0.702	NPC102755
Intermediate Similarity	0.7014	NPC476491
Intermediate Similarity	0.7005	NPC477042
Intermediate Similarity	0.7	NPC242116
Remote Similarity	0.6995	NPC47190
Remote Similarity	0.6995	NPC91895
Remote Similarity	0.699	NPC83774
Remote Similarity	0.6989	NPC470233
Remote Similarity	0.6985	NPC21429
Remote Similarity	0.6985	NPC165495
Remote Similarity	0.6974	NPC139763
Remote Similarity	0.6971	NPC471944
Remote Similarity	0.6965	NPC17059
Remote Similarity	0.6963	NPC265100
Remote Similarity	0.6963	NPC318299
Remote Similarity	0.6961	NPC326422
Remote Similarity	0.6952	NPC281094
Remote Similarity	0.6952	NPC138842
Remote Similarity	0.6944	NPC471192
Remote Similarity	0.6944	NPC470731
Remote Similarity	0.693	NPC317752
Remote Similarity	0.6923	NPC477976
Remote Similarity	0.6919	NPC470111
Remote Similarity	0.6919	NPC61011
Remote Similarity	0.6916	NPC184225
Remote Similarity	0.6912	NPC471386
Remote Similarity	0.6904	NPC284775
Remote Similarity	0.6904	NPC64436
Remote Similarity	0.6904	NPC14325
Remote Similarity	0.6904	NPC28848
Remote Similarity	0.69	NPC467063
Remote Similarity	0.69	NPC470003
Remote Similarity	0.6898	NPC70406
Remote Similarity	0.6891	NPC41717
Remote Similarity	0.6875	NPC81535
Remote Similarity	0.6872	NPC472259
Remote Similarity	0.6869	NPC12649
Remote Similarity	0.6869	NPC215795
Remote Similarity	0.6869	NPC176199
Remote Similarity	0.686	NPC473814
Remote Similarity	0.686	NPC78767
Remote Similarity	0.6859	NPC100104
Remote Similarity	0.6859	NPC470680
Remote Similarity	0.6852	NPC207866
Remote Similarity	0.685	NPC159125
Remote Similarity	0.6847	NPC213629
Remote Similarity	0.6845	NPC93390
Remote Similarity	0.6842	NPC121327
Remote Similarity	0.6833	NPC327095
Remote Similarity	0.6833	NPC253987
Remote Similarity	0.6833	NPC312942
Remote Similarity	0.6832	NPC478077
Remote Similarity	0.6829	NPC272458
Remote Similarity	0.6828	NPC100726
Remote Similarity	0.6828	NPC477974
Remote Similarity	0.6827	NPC265576
Remote Similarity	0.682	NPC250835
Remote Similarity	0.682	NPC237740
Remote Similarity	0.6816	NPC46895
Remote Similarity	0.6812	NPC472116
Remote Similarity	0.6806	NPC56765
Remote Similarity	0.6804	NPC473310
Remote Similarity	0.6804	NPC477714
Remote Similarity	0.6802	NPC40455
Remote Similarity	0.6798	NPC256893
Remote Similarity	0.6798	NPC477549
Remote Similarity	0.6796	NPC251722
Remote Similarity	0.6796	NPC314102
Remote Similarity	0.6793	NPC20144
Remote Similarity	0.6792	NPC88115
Remote Similarity	0.6788	NPC271797
Remote Similarity	0.6788	NPC21174
Remote Similarity	0.6786	NPC186351
Remote Similarity	0.678	NPC129909
Remote Similarity	0.6777	NPC106757
Remote Similarity	0.6777	NPC143977
Remote Similarity	0.6771	NPC19170
Remote Similarity	0.6771	NPC44773
Remote Similarity	0.6771	NPC215584
Remote Similarity	0.6766	NPC143533
Remote Similarity	0.6763	NPC294693
Remote Similarity	0.6761	NPC472064
Remote Similarity	0.6758	NPC27041
Remote Similarity	0.6758	NPC477715
Remote Similarity	0.6757	NPC155444
Remote Similarity	0.6756	NPC56109
Remote Similarity	0.6756	NPC191382
Remote Similarity	0.6755	NPC105818
Remote Similarity	0.6755	NPC24678
Remote Similarity	0.6754	NPC236711
Remote Similarity	0.6753	NPC71132
Remote Similarity	0.675	NPC16659
Remote Similarity	0.675	NPC15840
Remote Similarity	0.6746	NPC171317
Remote Similarity	0.6746	NPC212213
Remote Similarity	0.6735	NPC194411
Remote Similarity	0.6735	NPC116961
Remote Similarity	0.6733	NPC207851
Remote Similarity	0.6731	NPC79356
Remote Similarity	0.6731	NPC102592
Remote Similarity	0.6729	NPC54420
Remote Similarity	0.6727	NPC281049
Remote Similarity	0.672	NPC470440
Remote Similarity	0.6719	NPC135141
Remote Similarity	0.6719	NPC92796
Remote Similarity	0.6719	NPC474492
Remote Similarity	0.6718	NPC98187
Remote Similarity	0.6715	NPC304203
Remote Similarity	0.6714	NPC237414
Remote Similarity	0.6714	NPC477004
Remote Similarity	0.6713	NPC85273
Remote Similarity	0.6712	NPC470732
Remote Similarity	0.6712	NPC322064
Remote Similarity	0.6703	NPC472288
Remote Similarity	0.6701	NPC271734
Remote Similarity	0.67	NPC213468
Remote Similarity	0.67	NPC265710
Remote Similarity	0.6699	NPC74153
Remote Similarity	0.6684	NPC478186
Remote Similarity	0.6684	NPC251391
Remote Similarity	0.6683	NPC151635
Remote Similarity	0.6683	NPC280852
Remote Similarity	0.6682	NPC216612
Remote Similarity	0.6681	NPC297862
Remote Similarity	0.6667	NPC66210
Remote Similarity	0.6667	NPC477041
Remote Similarity	0.6667	NPC233380
Remote Similarity	0.6667	NPC131887
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC169433
Remote Similarity	0.6667	NPC91179
Remote Similarity	0.6667	NPC477044
Remote Similarity	0.6667	NPC118084
Remote Similarity	0.6667	NPC239954
Remote Similarity	0.6667	NPC162860
Remote Similarity	0.6667	NPC311858
Remote Similarity	0.6667	NPC299594

Drug Structure

NPD7204 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 2.3958 1.1226 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 0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2302 1.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0962 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2302 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0962 -1.8749 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 3.9781 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 0.7887 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 7.7186 1.5319 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 2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3642 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9622 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 1.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5276 0.1306 0.0000 C 0 0 0 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 10.3642 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2302 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0962 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9622 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5494 -0.0773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1482 -1.0954 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 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8283 -1.8749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -0.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6321 1.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -0.6000 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 5.7414 -2.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -2.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 34 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 27 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 26 1 0 0 0 0 19 32 1 0 0 0 0 20 28 2 0 0 0 0 23 24 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 31 2 3 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 29 36 2 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000120
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603737
ChEBI
CAS Number

Drug Properties

Molecular Weight	502.24
ALogP	0.6794
MLogP	3.77
XLogP	4.134
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	81.6
RO5 Violation	0