NPASS drugs

Drug Information

Drug ID:	NPD7062
Drug Name:	S-9788
Molecular Formula:	C28H33F2N7
Canonical SMILES:	C=CCN=c1[nH]c(=NCC=C)[nH]c(n1)N1CCC(CC1)NCC(c1ccc(cc1)F)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
Standard InCHIKey:	GERNFWKTMKWULM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7062

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	459
0.1-0.2	2889
0.2-0.3	10986
0.3-0.4	12673
0.4-0.5	3200
0.5-0.6	629
0.6-0.7	50
0.7-0.8	4
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	0.7477	NPC329430
Intermediate Similarity	0.7232	NPC322040
Intermediate Similarity	0.7054	NPC470926
Intermediate Similarity	0.7018	NPC108339
Remote Similarity	0.6957	NPC471320
Remote Similarity	0.6957	NPC471319
Remote Similarity	0.6881	NPC169016
Remote Similarity	0.6789	NPC119677
Remote Similarity	0.6783	NPC7067
Remote Similarity	0.6757	NPC258046
Remote Similarity	0.6716	NPC252794
Remote Similarity	0.6667	NPC239854
Remote Similarity	0.6638	NPC469330
Remote Similarity	0.6591	NPC475915
Remote Similarity	0.6577	NPC133162
Remote Similarity	0.6504	NPC474695
Remote Similarity	0.6455	NPC231986
Remote Similarity	0.6449	NPC139658
Remote Similarity	0.6446	NPC474582
Remote Similarity	0.6438	NPC314114
Remote Similarity	0.6393	NPC291610
Remote Similarity	0.635	NPC477937
Remote Similarity	0.6349	NPC77294
Remote Similarity	0.6339	NPC104070
Remote Similarity	0.6288	NPC313449
Remote Similarity	0.6262	NPC122327
Remote Similarity	0.6262	NPC113000
Remote Similarity	0.6262	NPC112609
Remote Similarity	0.626	NPC288232
Remote Similarity	0.6239	NPC98269
Remote Similarity	0.6239	NPC290638
Remote Similarity	0.6239	NPC325662
Remote Similarity	0.6222	NPC273830
Remote Similarity	0.622	NPC164802
Remote Similarity	0.6198	NPC311242
Remote Similarity	0.619	NPC473498
Remote Similarity	0.6187	NPC145754
Remote Similarity	0.6182	NPC12857
Remote Similarity	0.616	NPC275467
Remote Similarity	0.616	NPC469974
Remote Similarity	0.6138	NPC132636
Remote Similarity	0.6132	NPC229235
Remote Similarity	0.6121	NPC60408
Remote Similarity	0.6119	NPC264580
Remote Similarity	0.6111	NPC473418
Remote Similarity	0.6103	NPC71684
Remote Similarity	0.6055	NPC276699
Remote Similarity	0.6053	NPC109787
Remote Similarity	0.6043	NPC52764
Remote Similarity	0.6042	NPC267237
Remote Similarity	0.6014	NPC32858
Remote Similarity	0.6014	NPC194857
Remote Similarity	0.6	NPC320656
Remote Similarity	0.6	NPC271642
Remote Similarity	0.5985	NPC314141
Remote Similarity	0.5985	NPC314192
Remote Similarity	0.5984	NPC167336
Remote Similarity	0.5972	NPC101165
Remote Similarity	0.597	NPC313673
Remote Similarity	0.5969	NPC302790
Remote Similarity	0.5944	NPC126458
Remote Similarity	0.594	NPC246904
Remote Similarity	0.5935	NPC472258
Remote Similarity	0.5926	NPC192209
Remote Similarity	0.5921	NPC204141
Remote Similarity	0.5915	NPC40488
Remote Similarity	0.5912	NPC326232
Remote Similarity	0.5909	NPC98976
Remote Similarity	0.5906	NPC168861
Remote Similarity	0.5902	NPC303045
Remote Similarity	0.5902	NPC161972
Remote Similarity	0.5897	NPC203076
Remote Similarity	0.589	NPC314835
Remote Similarity	0.5878	NPC214988
Remote Similarity	0.5872	NPC244738
Remote Similarity	0.5871	NPC206592
Remote Similarity	0.5865	NPC187036
Remote Similarity	0.5854	NPC25565
Remote Similarity	0.5852	NPC470544
Remote Similarity	0.5849	NPC475990
Remote Similarity	0.5847	NPC305602
Remote Similarity	0.5847	NPC17497
Remote Similarity	0.5833	NPC191444
Remote Similarity	0.5833	NPC219246
Remote Similarity	0.5827	NPC474430
Remote Similarity	0.582	NPC471309
Remote Similarity	0.5817	NPC469735
Remote Similarity	0.5809	NPC470545
Remote Similarity	0.5806	NPC473501
Remote Similarity	0.5806	NPC475439
Remote Similarity	0.5802	NPC292758
Remote Similarity	0.5802	NPC65855
Remote Similarity	0.5793	NPC325479
Remote Similarity	0.5785	NPC226438
Remote Similarity	0.5779	NPC469740
Remote Similarity	0.5778	NPC473573
Remote Similarity	0.5766	NPC470546
Remote Similarity	0.5766	NPC220698
Remote Similarity	0.5758	NPC319579
Remote Similarity	0.575	NPC176858
Remote Similarity	0.5735	NPC125416
Remote Similarity	0.5734	NPC478079
Remote Similarity	0.5732	NPC469975
Remote Similarity	0.5704	NPC33742
Remote Similarity	0.5688	NPC472543
Remote Similarity	0.5687	NPC193740
Remote Similarity	0.5687	NPC222029
Remote Similarity	0.5682	NPC24777
Remote Similarity	0.5676	NPC299134
Remote Similarity	0.5672	NPC474584
Remote Similarity	0.5664	NPC119326
Remote Similarity	0.566	NPC476219
Remote Similarity	0.5652	NPC221786
Remote Similarity	0.5652	NPC474880
Remote Similarity	0.5652	NPC276085
Remote Similarity	0.5649	NPC79618
Remote Similarity	0.5649	NPC434
Remote Similarity	0.5646	NPC149379
Remote Similarity	0.5638	NPC478140
Remote Similarity	0.5633	NPC117032
Remote Similarity	0.563	NPC296163
Remote Similarity	0.5629	NPC130251
Remote Similarity	0.5625	NPC329375
Remote Similarity	0.5621	NPC63157
Remote Similarity	0.5621	NPC473868
Remote Similarity	0.5615	NPC143516
Remote Similarity	0.5608	NPC313352
Remote Similarity	0.5603	NPC109151

Drug Structure

NPD7062 OpenBabel08211711362D 40 43 0 0 1 0 0 0 0 0999 V2000 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -2.5981 0.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 3 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 0.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -0.8660 1.5000 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 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 20 2 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 2 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 26 31 2 3 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 32 2 3 0 0 0 27 34 1 0 0 0 0 27 36 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001595
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.28
ALogP	0.3821
MLogP	3.55
XLogP	6.34
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	76.41
RO5 Violation	1