NPASS drugs

Drug Information

Drug ID:	NPD3312
Drug Name:	R-1487
Molecular Formula:	C19H18F2N4O3
Canonical SMILES:	Fc1ccc(c(c1)F)Oc1cc2c[nH]c(=NC3CCOCC3)nc2n(c1=O)C
Standard InCHI:	InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
Standard InCHIKey:	KKKRKRMVJRHDMG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3312

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	180
0.1-0.2	2386
0.2-0.3	9601
0.3-0.4	4283
0.4-0.5	12827
0.5-0.6	1560
0.6-0.7	48
0.7-0.8	5
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	0.7107	NPC209195
Intermediate Similarity	0.7107	NPC13826
Intermediate Similarity	0.7044	NPC29650
Intermediate Similarity	0.7044	NPC274441
Intermediate Similarity	0.7	NPC138365
Remote Similarity	0.6899	NPC200555
Remote Similarity	0.6899	NPC196026
Remote Similarity	0.6577	NPC95977
Remote Similarity	0.6503	NPC274732
Remote Similarity	0.6446	NPC77992
Remote Similarity	0.6433	NPC9373
Remote Similarity	0.6402	NPC307123
Remote Similarity	0.6402	NPC247018
Remote Similarity	0.6402	NPC97870
Remote Similarity	0.6389	NPC254700
Remote Similarity	0.6331	NPC83289
Remote Similarity	0.6331	NPC189724
Remote Similarity	0.6331	NPC212850
Remote Similarity	0.6279	NPC247298
Remote Similarity	0.6276	NPC313918
Remote Similarity	0.6236	NPC315257
Remote Similarity	0.6235	NPC141739
Remote Similarity	0.6235	NPC136112
Remote Similarity	0.6235	NPC320242
Remote Similarity	0.6211	NPC328267
Remote Similarity	0.6207	NPC245974
Remote Similarity	0.6205	NPC471953
Remote Similarity	0.6196	NPC218323
Remote Similarity	0.6175	NPC473502
Remote Similarity	0.617	NPC181905
Remote Similarity	0.6154	NPC307682
Remote Similarity	0.6145	NPC325479
Remote Similarity	0.6121	NPC471321
Remote Similarity	0.6121	NPC471306
Remote Similarity	0.6114	NPC296085
Remote Similarity	0.6108	NPC208022
Remote Similarity	0.6101	NPC256369
Remote Similarity	0.6094	NPC235194
Remote Similarity	0.6059	NPC469808
Remote Similarity	0.6034	NPC123011
Remote Similarity	0.6034	NPC256689
Remote Similarity	0.6032	NPC143450
Remote Similarity	0.6024	NPC283079
Remote Similarity	0.6023	NPC113236
Remote Similarity	0.6023	NPC214036
Remote Similarity	0.6023	NPC318591
Remote Similarity	0.6023	NPC71629
Remote Similarity	0.6023	NPC231163
Remote Similarity	0.6022	NPC196091
Remote Similarity	0.6022	NPC319320
Remote Similarity	0.6022	NPC287757
Remote Similarity	0.6013	NPC258992
Remote Similarity	0.601	NPC299806
Remote Similarity	0.599	NPC214368
Remote Similarity	0.5989	NPC324081
Remote Similarity	0.5976	NPC297584
Remote Similarity	0.5976	NPC266425
Remote Similarity	0.5968	NPC66490
Remote Similarity	0.5967	NPC233926
Remote Similarity	0.5957	NPC474881
Remote Similarity	0.5943	NPC473804
Remote Similarity	0.593	NPC198401
Remote Similarity	0.593	NPC470707
Remote Similarity	0.5915	NPC255253
Remote Similarity	0.5912	NPC476580
Remote Similarity	0.5909	NPC119569
Remote Similarity	0.5906	NPC73883
Remote Similarity	0.5906	NPC277042
Remote Similarity	0.5906	NPC237227
Remote Similarity	0.5906	NPC230698
Remote Similarity	0.5906	NPC255817
Remote Similarity	0.5906	NPC251454
Remote Similarity	0.5906	NPC205178
Remote Similarity	0.5906	NPC196609
Remote Similarity	0.5906	NPC136330
Remote Similarity	0.5896	NPC231572
Remote Similarity	0.5892	NPC472923
Remote Similarity	0.5889	NPC47672
Remote Similarity	0.5882	NPC169766
Remote Similarity	0.5876	NPC189908
Remote Similarity	0.5873	NPC248670
Remote Similarity	0.5872	NPC99078
Remote Similarity	0.5864	NPC263835
Remote Similarity	0.5862	NPC473450
Remote Similarity	0.5856	NPC474852
Remote Similarity	0.5856	NPC473580
Remote Similarity	0.5855	NPC473404
Remote Similarity	0.5849	NPC303370
Remote Similarity	0.5848	NPC167096
Remote Similarity	0.5846	NPC315542
Remote Similarity	0.5843	NPC132771
Remote Similarity	0.5842	NPC164608
Remote Similarity	0.5838	NPC252107
Remote Similarity	0.5838	NPC476475
Remote Similarity	0.5838	NPC220923
Remote Similarity	0.5838	NPC22014
Remote Similarity	0.5837	NPC14390
Remote Similarity	0.5833	NPC475421
Remote Similarity	0.5829	NPC204546
Remote Similarity	0.5823	NPC26524
Remote Similarity	0.5815	NPC301163
Remote Similarity	0.5815	NPC475544
Remote Similarity	0.5815	NPC469243
Remote Similarity	0.5815	NPC57512
Remote Similarity	0.5808	NPC61332
Remote Similarity	0.5808	NPC240130
Remote Similarity	0.5806	NPC223207
Remote Similarity	0.5803	NPC475409
Remote Similarity	0.5803	NPC475564
Remote Similarity	0.5803	NPC170302
Remote Similarity	0.5798	NPC186617
Remote Similarity	0.5798	NPC471651
Remote Similarity	0.5798	NPC280022
Remote Similarity	0.5795	NPC477254
Remote Similarity	0.5792	NPC471649
Remote Similarity	0.5789	NPC105541
Remote Similarity	0.5781	NPC4669
Remote Similarity	0.5775	NPC471771
Remote Similarity	0.5775	NPC290755
Remote Similarity	0.5775	NPC304074
Remote Similarity	0.5769	NPC194699
Remote Similarity	0.5769	NPC219350
Remote Similarity	0.5767	NPC471568
Remote Similarity	0.5767	NPC473693
Remote Similarity	0.5765	NPC138083
Remote Similarity	0.5764	NPC477552
Remote Similarity	0.5764	NPC477550
Remote Similarity	0.5756	NPC94280
Remote Similarity	0.5756	NPC45783
Remote Similarity	0.5756	NPC103947
Remote Similarity	0.5756	NPC328419
Remote Similarity	0.5756	NPC159150
Remote Similarity	0.5756	NPC193673
Remote Similarity	0.5744	NPC167763
Remote Similarity	0.5744	NPC470112
Remote Similarity	0.5744	NPC470903
Remote Similarity	0.5742	NPC157473
Remote Similarity	0.5742	NPC478005
Remote Similarity	0.5742	NPC151530
Remote Similarity	0.5736	NPC276120
Remote Similarity	0.5731	NPC470392
Remote Similarity	0.573	NPC244338
Remote Similarity	0.5729	NPC283207
Remote Similarity	0.5728	NPC311357
Remote Similarity	0.5728	NPC316297
Remote Similarity	0.5728	NPC314817
Remote Similarity	0.5728	NPC66191
Remote Similarity	0.5723	NPC96406
Remote Similarity	0.5722	NPC158900
Remote Similarity	0.5722	NPC32064
Remote Similarity	0.5714	NPC129486
Remote Similarity	0.5714	NPC13397
Remote Similarity	0.5714	NPC128877
Remote Similarity	0.5707	NPC94862
Remote Similarity	0.5707	NPC477551
Remote Similarity	0.5707	NPC475532
Remote Similarity	0.5706	NPC266741
Remote Similarity	0.5706	NPC195902
Remote Similarity	0.5706	NPC308571
Remote Similarity	0.57	NPC248822
Remote Similarity	0.5699	NPC473546
Remote Similarity	0.5698	NPC471646
Remote Similarity	0.5698	NPC132308
Remote Similarity	0.5698	NPC471647
Remote Similarity	0.5696	NPC166837
Remote Similarity	0.5691	NPC76412
Remote Similarity	0.5691	NPC214239
Remote Similarity	0.5691	NPC469479
Remote Similarity	0.569	NPC137172
Remote Similarity	0.569	NPC145446
Remote Similarity	0.5684	NPC276506
Remote Similarity	0.5684	NPC198254
Remote Similarity	0.5684	NPC274198
Remote Similarity	0.5683	NPC85747
Remote Similarity	0.5683	NPC8337
Remote Similarity	0.5683	NPC476579
Remote Similarity	0.5682	NPC168861
Remote Similarity	0.5679	NPC323948
Remote Similarity	0.5678	NPC102959
Remote Similarity	0.5677	NPC165285
Remote Similarity	0.5677	NPC158277
Remote Similarity	0.5677	NPC176971
Remote Similarity	0.5677	NPC17698
Remote Similarity	0.5674	NPC81026
Remote Similarity	0.567	NPC119652
Remote Similarity	0.567	NPC97526
Remote Similarity	0.5668	NPC329640
Remote Similarity	0.5668	NPC478007
Remote Similarity	0.5663	NPC314659
Remote Similarity	0.5661	NPC127362
Remote Similarity	0.5661	NPC314861
Remote Similarity	0.5661	NPC476569
Remote Similarity	0.566	NPC326333
Remote Similarity	0.566	NPC277306
Remote Similarity	0.566	NPC469442
Remote Similarity	0.5657	NPC214988
Remote Similarity	0.5657	NPC95366
Remote Similarity	0.5657	NPC248505
Remote Similarity	0.5655	NPC476249
Remote Similarity	0.5654	NPC471648

Drug Structure

NPD3312 OpenBabel08211703112D 29 32 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 0.8660 0.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 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 -1.7321 -0.0000 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 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 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 3 0 0 0 19 24 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009978
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.13
ALogP	-1.3941
MLogP	2.56
XLogP	2.552
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	75.52
RO5 Violation	0