NPASS drugs

Drug Information

Drug ID:	NPD7044
Drug Name:	GR-199114X
Molecular Formula:	C28H32FN5O4
Canonical SMILES:	Fc1ccc(cc1)NC(=N[C@@H]1C(=O)N(C2CCCCC2)c2c(N(C1=O)CC(=O)N1CCCC1)cccc2)O
Standard InCHI:	InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38)/t25-/m0/s1
Standard InCHIKey:	URMOKEJAUAGZGV-VWLOTQADSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7044

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	193
0.1-0.2	4912
0.2-0.3	16703
0.3-0.4	5631
0.4-0.5	2535
0.5-0.6	867
0.6-0.7	49
0.7-0.8	0
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
Remote Similarity	0.6866	NPC474430
Remote Similarity	0.6623	NPC162417
Remote Similarity	0.6623	NPC316104
Remote Similarity	0.6446	NPC295021
Remote Similarity	0.6402	NPC109787
Remote Similarity	0.6391	NPC276085
Remote Similarity	0.6331	NPC222029
Remote Similarity	0.6324	NPC317642
Remote Similarity	0.6312	NPC20322
Remote Similarity	0.6312	NPC207554
Remote Similarity	0.625	NPC242269
Remote Similarity	0.6199	NPC154478
Remote Similarity	0.6176	NPC84317
Remote Similarity	0.6173	NPC471164
Remote Similarity	0.617	NPC313362
Remote Similarity	0.6163	NPC68650
Remote Similarity	0.6145	NPC14849
Remote Similarity	0.614	NPC104345
Remote Similarity	0.6131	NPC66936
Remote Similarity	0.6129	NPC476950
Remote Similarity	0.6129	NPC469949
Remote Similarity	0.6124	NPC328611
Remote Similarity	0.612	NPC307396
Remote Similarity	0.6111	NPC131450
Remote Similarity	0.6111	NPC130251
Remote Similarity	0.6111	NPC147298
Remote Similarity	0.6111	NPC182057
Remote Similarity	0.6107	NPC31651
Remote Similarity	0.6092	NPC138293
Remote Similarity	0.6092	NPC113056
Remote Similarity	0.6087	NPC132636
Remote Similarity	0.6076	NPC207428
Remote Similarity	0.6076	NPC53044
Remote Similarity	0.6074	NPC2823
Remote Similarity	0.6074	NPC301760
Remote Similarity	0.6074	NPC22082
Remote Similarity	0.6074	NPC186284
Remote Similarity	0.6073	NPC106118
Remote Similarity	0.6062	NPC300299
Remote Similarity	0.6053	NPC475915
Remote Similarity	0.6051	NPC225400
Remote Similarity	0.6048	NPC254798
Remote Similarity	0.6043	NPC276430
Remote Similarity	0.602	NPC470786
Remote Similarity	0.602	NPC471155
Remote Similarity	0.602	NPC472538
Remote Similarity	0.6	NPC472539
Remote Similarity	0.6	NPC472540
Remote Similarity	0.6	NPC470787
Remote Similarity	0.599	NPC270241
Remote Similarity	0.5969	NPC471191
Remote Similarity	0.5969	NPC472542
Remote Similarity	0.5969	NPC472541
Remote Similarity	0.5966	NPC471130
Remote Similarity	0.5961	NPC248601
Remote Similarity	0.5957	NPC291610
Remote Similarity	0.5951	NPC83214
Remote Similarity	0.5944	NPC248862
Remote Similarity	0.5943	NPC88970
Remote Similarity	0.5933	NPC125416
Remote Similarity	0.5933	NPC313673
Remote Similarity	0.5929	NPC75496
Remote Similarity	0.5914	NPC94752
Remote Similarity	0.5909	NPC229477
Remote Similarity	0.5906	NPC117032
Remote Similarity	0.5893	NPC324445
Remote Similarity	0.5892	NPC21429
Remote Similarity	0.5889	NPC161861
Remote Similarity	0.5887	NPC326792
Remote Similarity	0.5886	NPC209389
Remote Similarity	0.5886	NPC473322
Remote Similarity	0.5885	NPC471199
Remote Similarity	0.5879	NPC470301
Remote Similarity	0.5868	NPC136002
Remote Similarity	0.5867	NPC288232
Remote Similarity	0.5844	NPC71684
Remote Similarity	0.5829	NPC285192
Remote Similarity	0.5828	NPC325599
Remote Similarity	0.5822	NPC164802
Remote Similarity	0.5819	NPC189116
Remote Similarity	0.5819	NPC476418
Remote Similarity	0.5815	NPC314281
Remote Similarity	0.5815	NPC40530
Remote Similarity	0.5808	NPC469537
Remote Similarity	0.5805	NPC94167
Remote Similarity	0.5805	NPC172937
Remote Similarity	0.5799	NPC470440
Remote Similarity	0.5795	NPC472102
Remote Similarity	0.5795	NPC309531
Remote Similarity	0.5793	NPC287358
Remote Similarity	0.5793	NPC122553
Remote Similarity	0.5787	NPC295548
Remote Similarity	0.5781	NPC198401
Remote Similarity	0.578	NPC471132
Remote Similarity	0.5776	NPC32858
Remote Similarity	0.5776	NPC194857
Remote Similarity	0.5775	NPC133003
Remote Similarity	0.5769	NPC328683
Remote Similarity	0.5769	NPC283130
Remote Similarity	0.5769	NPC254698
Remote Similarity	0.5765	NPC212799
Remote Similarity	0.5761	NPC475094
Remote Similarity	0.5759	NPC322433
Remote Similarity	0.5758	NPC469560
Remote Similarity	0.5756	NPC154602
Remote Similarity	0.5755	NPC108339
Remote Similarity	0.5752	NPC220698
Remote Similarity	0.5746	NPC355
Remote Similarity	0.5739	NPC473003
Remote Similarity	0.5737	NPC128582
Remote Similarity	0.573	NPC91179
Remote Similarity	0.573	NPC16659
Remote Similarity	0.5724	NPC470544
Remote Similarity	0.5723	NPC204156
Remote Similarity	0.5723	NPC473002
Remote Similarity	0.5723	NPC285381
Remote Similarity	0.5722	NPC2933
Remote Similarity	0.5714	NPC471193
Remote Similarity	0.5714	NPC255447
Remote Similarity	0.5714	NPC471194
Remote Similarity	0.5698	NPC473329
Remote Similarity	0.5691	NPC472118
Remote Similarity	0.5691	NPC259626
Remote Similarity	0.569	NPC469903
Remote Similarity	0.5689	NPC471574
Remote Similarity	0.5687	NPC111428
Remote Similarity	0.5686	NPC470545
Remote Similarity	0.5686	NPC313449
Remote Similarity	0.5684	NPC213629
Remote Similarity	0.5682	NPC299594
Remote Similarity	0.568	NPC42483
Remote Similarity	0.5676	NPC265710
Remote Similarity	0.5676	NPC11126
Remote Similarity	0.5674	NPC289776
Remote Similarity	0.5674	NPC191863
Remote Similarity	0.5674	NPC133470
Remote Similarity	0.5668	NPC270834
Remote Similarity	0.5668	NPC256288
Remote Similarity	0.5665	NPC72956
Remote Similarity	0.566	NPC477937
Remote Similarity	0.5649	NPC470546
Remote Similarity	0.564	NPC237649
Remote Similarity	0.564	NPC300596
Remote Similarity	0.5639	NPC134825
Remote Similarity	0.5638	NPC228835
Remote Similarity	0.5637	NPC153980
Remote Similarity	0.5637	NPC6865
Remote Similarity	0.5636	NPC471123
Remote Similarity	0.5635	NPC63047
Remote Similarity	0.5635	NPC475248
Remote Similarity	0.5633	NPC192533
Remote Similarity	0.5629	NPC296163
Remote Similarity	0.5625	NPC324850
Remote Similarity	0.5625	NPC145754
Remote Similarity	0.5625	NPC210123
Remote Similarity	0.5625	NPC243716
Remote Similarity	0.5616	NPC473418
Remote Similarity	0.5604	NPC471197
Remote Similarity	0.5603	NPC471319
Remote Similarity	0.5603	NPC471320
Remote Similarity	0.56	NPC473376
Remote Similarity	0.56	NPC281094

Drug Structure

NPD7044 OpenBabel08211711352D 40 44 0 0 1 0 0 0 0 0999 V2000 -2.0405 -2.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 5.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 6.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 4.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 0.2686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8565 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 1.7686 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -0.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -0.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 4.5901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.9459 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 -0.2369 3.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 1.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 1.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 32 1 0 0 0 0 24 35 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 6 0 0 0 26 33 1 0 0 0 0 26 36 2 0 0 0 0 27 34 1 0 0 0 0 27 37 2 0 0 0 0 28 30 1 0 0 0 0 28 31 2 3 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 38 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008799
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	521.24
ALogP	-3.9013
MLogP	3.44
XLogP	4.496
HDA	9
HBD	2
Rotatable Bonds	9
TPSA	105.55
RO5 Violation	0