NPASS drugs

Drug Information

Drug ID:	NPD7568
Drug Name:	FG-3622
Molecular Formula:	C31H33N5O2
Canonical SMILES:	Cc1cc(C)nc(c1)N1CCN(CC1)c1ccc(cc1)N=C(C(=O)c1n(C)c(cc1c1ccccc1)C)O
Standard InCHI:	InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38)
Standard InCHIKey:	PZYIJRSFWXQALO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7568

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	312
0.1-0.2	1682
0.2-0.3	9560
0.3-0.4	13291
0.4-0.5	3162
0.5-0.6	1861
0.6-0.7	957
0.7-0.8	65
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	0.7629	NPC15840
Intermediate Similarity	0.7463	NPC81535
Intermediate Similarity	0.7462	NPC159125
Intermediate Similarity	0.7424	NPC258480
Intermediate Similarity	0.7402	NPC472116
Intermediate Similarity	0.74	NPC472323
Intermediate Similarity	0.735	NPC66210
Intermediate Similarity	0.7337	NPC285923
Intermediate Similarity	0.7273	NPC328318
Intermediate Similarity	0.7273	NPC57398
Intermediate Similarity	0.7273	NPC328596
Intermediate Similarity	0.7268	NPC289299
Intermediate Similarity	0.7268	NPC57994
Intermediate Similarity	0.7251	NPC472064
Intermediate Similarity	0.7246	NPC474916
Intermediate Similarity	0.7217	NPC243850
Intermediate Similarity	0.7214	NPC472107
Intermediate Similarity	0.7214	NPC79062
Intermediate Similarity	0.72	NPC143533
Intermediate Similarity	0.7198	NPC227582
Intermediate Similarity	0.7178	NPC478077
Intermediate Similarity	0.7178	NPC141612
Intermediate Similarity	0.7178	NPC17273
Intermediate Similarity	0.7178	NPC135601
Intermediate Similarity	0.7172	NPC157583
Intermediate Similarity	0.717	NPC317373
Intermediate Similarity	0.7169	NPC48317
Intermediate Similarity	0.7157	NPC324091
Intermediate Similarity	0.715	NPC113626
Intermediate Similarity	0.713	NPC2497
Intermediate Similarity	0.7123	NPC327592
Intermediate Similarity	0.7109	NPC143977
Intermediate Similarity	0.7095	NPC252338
Intermediate Similarity	0.7089	NPC472065
Intermediate Similarity	0.7079	NPC472119
Intermediate Similarity	0.7073	NPC472112
Intermediate Similarity	0.7062	NPC471944
Intermediate Similarity	0.7053	NPC247735
Intermediate Similarity	0.7053	NPC472210
Intermediate Similarity	0.7053	NPC81802
Intermediate Similarity	0.7053	NPC269886
Intermediate Similarity	0.7053	NPC472295
Intermediate Similarity	0.7051	NPC153980
Intermediate Similarity	0.7051	NPC6865
Intermediate Similarity	0.7051	NPC471193
Intermediate Similarity	0.7051	NPC471194
Intermediate Similarity	0.7044	NPC133003
Intermediate Similarity	0.7044	NPC476341
Intermediate Similarity	0.7035	NPC116622
Intermediate Similarity	0.7033	NPC106824
Intermediate Similarity	0.7032	NPC322064
Intermediate Similarity	0.7028	NPC472062
Intermediate Similarity	0.7028	NPC472063
Intermediate Similarity	0.7028	NPC472069
Intermediate Similarity	0.7027	NPC474896
Intermediate Similarity	0.7023	NPC116555
Intermediate Similarity	0.7018	NPC317752
Intermediate Similarity	0.7015	NPC73994
Intermediate Similarity	0.7014	NPC121327
Intermediate Similarity	0.701	NPC118084
Intermediate Similarity	0.701	NPC194881
Intermediate Similarity	0.7009	NPC471191
Intermediate Similarity	0.7005	NPC72956
Intermediate Similarity	0.7005	NPC472113
Intermediate Similarity	0.7	NPC234987
Remote Similarity	0.6996	NPC31097
Remote Similarity	0.6995	NPC46895
Remote Similarity	0.6995	NPC21429
Remote Similarity	0.6986	NPC245916
Remote Similarity	0.6985	NPC469938
Remote Similarity	0.6982	NPC272174
Remote Similarity	0.6974	NPC21174
Remote Similarity	0.6974	NPC271797
Remote Similarity	0.6972	NPC318299
Remote Similarity	0.6967	NPC284338
Remote Similarity	0.6957	NPC473763
Remote Similarity	0.6957	NPC117244
Remote Similarity	0.6952	NPC141454
Remote Similarity	0.695	NPC472122
Remote Similarity	0.695	NPC24594
Remote Similarity	0.6942	NPC255909
Remote Similarity	0.6931	NPC61011
Remote Similarity	0.6923	NPC472292
Remote Similarity	0.6916	NPC165599
Remote Similarity	0.6916	NPC317701
Remote Similarity	0.6915	NPC326575
Remote Similarity	0.6912	NPC472294
Remote Similarity	0.6909	NPC237740
Remote Similarity	0.6905	NPC128244
Remote Similarity	0.6889	NPC229893
Remote Similarity	0.6887	NPC74413
Remote Similarity	0.6886	NPC477175
Remote Similarity	0.6886	NPC470730
Remote Similarity	0.6881	NPC133261
Remote Similarity	0.6881	NPC219336
Remote Similarity	0.6881	NPC248462
Remote Similarity	0.6878	NPC471192
Remote Similarity	0.6875	NPC472097
Remote Similarity	0.6866	NPC151635
Remote Similarity	0.686	NPC175474
Remote Similarity	0.6856	NPC475969
Remote Similarity	0.6856	NPC475859
Remote Similarity	0.6854	NPC49196
Remote Similarity	0.6854	NPC249150
Remote Similarity	0.6854	NPC195461
Remote Similarity	0.6854	NPC313985
Remote Similarity	0.6854	NPC79129
Remote Similarity	0.6854	NPC81654
Remote Similarity	0.685	NPC161861
Remote Similarity	0.6847	NPC267811
Remote Similarity	0.6847	NPC472105
Remote Similarity	0.6847	NPC187827
Remote Similarity	0.6847	NPC27041
Remote Similarity	0.6842	NPC216550
Remote Similarity	0.6842	NPC33949
Remote Similarity	0.684	NPC50503
Remote Similarity	0.684	NPC52557
Remote Similarity	0.684	NPC102008
Remote Similarity	0.6835	NPC472070
Remote Similarity	0.6832	NPC15573
Remote Similarity	0.6832	NPC83774
Remote Similarity	0.6832	NPC183662
Remote Similarity	0.6832	NPC217372
Remote Similarity	0.6832	NPC237188
Remote Similarity	0.6826	NPC165743
Remote Similarity	0.6825	NPC472293
Remote Similarity	0.6818	NPC56233
Remote Similarity	0.6816	NPC139763
Remote Similarity	0.6816	NPC317054
Remote Similarity	0.6814	NPC191415
Remote Similarity	0.6806	NPC472259
Remote Similarity	0.6806	NPC477043
Remote Similarity	0.6792	NPC167710
Remote Similarity	0.6791	NPC260900
Remote Similarity	0.679	NPC74619
Remote Similarity	0.678	NPC472109
Remote Similarity	0.678	NPC472110
Remote Similarity	0.6774	NPC238457
Remote Similarity	0.677	NPC220851
Remote Similarity	0.6766	NPC252572
Remote Similarity	0.6765	NPC471997
Remote Similarity	0.6763	NPC94752
Remote Similarity	0.6762	NPC47190
Remote Similarity	0.6761	NPC149708
Remote Similarity	0.6761	NPC212213
Remote Similarity	0.6757	NPC477979
Remote Similarity	0.6753	NPC476219
Remote Similarity	0.6749	NPC63109
Remote Similarity	0.6745	NPC470787
Remote Similarity	0.6745	NPC472539
Remote Similarity	0.6745	NPC472540
Remote Similarity	0.6743	NPC270918
Remote Similarity	0.6743	NPC53344
Remote Similarity	0.6743	NPC244741
Remote Similarity	0.6742	NPC264176
Remote Similarity	0.674	NPC476817
Remote Similarity	0.6735	NPC80681
Remote Similarity	0.673	NPC326422
Remote Similarity	0.6729	NPC123395
Remote Similarity	0.6729	NPC472296
Remote Similarity	0.6729	NPC472297
Remote Similarity	0.6728	NPC473376
Remote Similarity	0.6726	NPC147983
Remote Similarity	0.6726	NPC470731
Remote Similarity	0.6726	NPC177996
Remote Similarity	0.6715	NPC295158
Remote Similarity	0.6714	NPC472541
Remote Similarity	0.6714	NPC472542
Remote Similarity	0.6714	NPC469736
Remote Similarity	0.6701	NPC322644
Remote Similarity	0.6701	NPC81229
Remote Similarity	0.6701	NPC281094
Remote Similarity	0.6701	NPC255229
Remote Similarity	0.67	NPC70949
Remote Similarity	0.6699	NPC472104
Remote Similarity	0.6699	NPC321708
Remote Similarity	0.6699	NPC63199
Remote Similarity	0.6699	NPC243058
Remote Similarity	0.6699	NPC196251
Remote Similarity	0.6699	NPC102338
Remote Similarity	0.6699	NPC111602
Remote Similarity	0.6697	NPC82370
Remote Similarity	0.6696	NPC312645
Remote Similarity	0.6696	NPC253987
Remote Similarity	0.6683	NPC469896
Remote Similarity	0.6683	NPC472123
Remote Similarity	0.6682	NPC61038
Remote Similarity	0.6682	NPC295548
Remote Similarity	0.6682	NPC239954
Remote Similarity	0.6682	NPC272458
Remote Similarity	0.6681	NPC323969
Remote Similarity	0.6667	NPC470729
Remote Similarity	0.6667	NPC477176
Remote Similarity	0.6667	NPC203635
Remote Similarity	0.6667	NPC65080
Remote Similarity	0.6667	NPC102592
Remote Similarity	0.6667	NPC329858
Remote Similarity	0.6667	NPC470003
Remote Similarity	0.6667	NPC207851
Remote Similarity	0.6667	NPC79356

Drug Structure

NPD7568 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -9.5738 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -3.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4398 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 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 -6.1097 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 2 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 22 32 2 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 25 33 1 0 0 0 0 26 35 1 0 0 0 0 27 29 2 0 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 37 2 0 0 0 0 31 33 2 3 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004119
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.26
ALogP	1.3639
MLogP	4.1
XLogP	8.063
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	73.96
RO5 Violation	1