NPASS drugs

Drug Information

Drug ID:	NPD4064
Drug Name:	RG-12915
Molecular Formula:	C20H25ClN2O2
Canonical SMILES:	Clc1cc2[C@@H]3CCCC[C@@H]3Oc2c(c1)C(=N[C@@H]1CN2CCC1CC2)O
Standard InCHI:	InChI=1S/C20H25ClN2O2/c21-13-9-15-14-3-1-2-4-18(14)25-19(15)16(10-13)20(24)22-17-11-23-7-5-12(17)6-8-23/h9-10,12,14,17-18H,1-8,11H2,(H,22,24)/t14-,17+,18-/m0/s1
Standard InCHIKey:	LDYMIBZOCSHLBG-QGTPRVQTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4064

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	206
0.1-0.2	1133
0.2-0.3	4005
0.3-0.4	9013
0.4-0.5	6091
0.5-0.6	9549
0.6-0.7	892
0.7-0.8	1
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	0.7102	NPC208280
Remote Similarity	0.6875	NPC22014
Remote Similarity	0.6867	NPC189724
Remote Similarity	0.6867	NPC83289
Remote Similarity	0.6867	NPC212850
Remote Similarity	0.6828	NPC474498
Remote Similarity	0.6824	NPC245974
Remote Similarity	0.6806	NPC264938
Remote Similarity	0.6805	NPC247298
Remote Similarity	0.6778	NPC90984
Remote Similarity	0.6755	NPC232872
Remote Similarity	0.6748	NPC471953
Remote Similarity	0.6703	NPC283999
Remote Similarity	0.6703	NPC45112
Remote Similarity	0.6703	NPC474881
Remote Similarity	0.6703	NPC263507
Remote Similarity	0.6703	NPC134413
Remote Similarity	0.6703	NPC271958
Remote Similarity	0.6687	NPC470225
Remote Similarity	0.6687	NPC27187
Remote Similarity	0.6685	NPC151030
Remote Similarity	0.6685	NPC269383
Remote Similarity	0.6685	NPC124657
Remote Similarity	0.6667	NPC313414
Remote Similarity	0.6667	NPC43275
Remote Similarity	0.6667	NPC477838
Remote Similarity	0.6667	NPC477837
Remote Similarity	0.6646	NPC129106
Remote Similarity	0.6646	NPC271945
Remote Similarity	0.6646	NPC150011
Remote Similarity	0.6646	NPC228369
Remote Similarity	0.6646	NPC164574
Remote Similarity	0.6646	NPC17343
Remote Similarity	0.6646	NPC274732
Remote Similarity	0.6646	NPC300875
Remote Similarity	0.6646	NPC129784
Remote Similarity	0.6646	NPC12875
Remote Similarity	0.6646	NPC268917
Remote Similarity	0.6646	NPC181497
Remote Similarity	0.6646	NPC118114
Remote Similarity	0.6646	NPC476166
Remote Similarity	0.6646	NPC207892
Remote Similarity	0.6646	NPC280653
Remote Similarity	0.6646	NPC196765
Remote Similarity	0.6646	NPC206224
Remote Similarity	0.6646	NPC236014
Remote Similarity	0.6631	NPC86678
Remote Similarity	0.663	NPC470936
Remote Similarity	0.6627	NPC296915
Remote Similarity	0.6627	NPC115335
Remote Similarity	0.6627	NPC223008
Remote Similarity	0.6627	NPC198154
Remote Similarity	0.6627	NPC225696
Remote Similarity	0.6627	NPC97834
Remote Similarity	0.6624	NPC321133
Remote Similarity	0.6624	NPC263835
Remote Similarity	0.6612	NPC49315
Remote Similarity	0.6612	NPC66573
Remote Similarity	0.6611	NPC254700
Remote Similarity	0.6606	NPC13005
Remote Similarity	0.6604	NPC150026
Remote Similarity	0.6584	NPC29477
Remote Similarity	0.6584	NPC81641
Remote Similarity	0.6573	NPC323443
Remote Similarity	0.6573	NPC180756
Remote Similarity	0.6568	NPC475836
Remote Similarity	0.6562	NPC255253
Remote Similarity	0.6546	NPC322424
Remote Similarity	0.6527	NPC473107
Remote Similarity	0.6513	NPC475702
Remote Similarity	0.6506	NPC325568
Remote Similarity	0.65	NPC221864
Remote Similarity	0.65	NPC216816
Remote Similarity	0.6497	NPC26601
Remote Similarity	0.6497	NPC5932
Remote Similarity	0.6488	NPC125579
Remote Similarity	0.6486	NPC227778
Remote Similarity	0.648	NPC133817
Remote Similarity	0.648	NPC29647
Remote Similarity	0.648	NPC476443
Remote Similarity	0.6474	NPC302449
Remote Similarity	0.6467	NPC85435
Remote Similarity	0.6464	NPC271388
Remote Similarity	0.6464	NPC205255
Remote Similarity	0.6464	NPC119649
Remote Similarity	0.6464	NPC235143
Remote Similarity	0.6464	NPC230956
Remote Similarity	0.6463	NPC47283
Remote Similarity	0.6463	NPC38664
Remote Similarity	0.6463	NPC39064
Remote Similarity	0.6463	NPC53986
Remote Similarity	0.6462	NPC85381
Remote Similarity	0.645	NPC18189
Remote Similarity	0.645	NPC193528
Remote Similarity	0.645	NPC20829
Remote Similarity	0.645	NPC262585
Remote Similarity	0.6446	NPC244888
Remote Similarity	0.6446	NPC118683
Remote Similarity	0.6446	NPC164804
Remote Similarity	0.6446	NPC68205
Remote Similarity	0.6446	NPC293203
Remote Similarity	0.6446	NPC211413
Remote Similarity	0.6446	NPC193334
Remote Similarity	0.6444	NPC79328
Remote Similarity	0.6444	NPC195766
Remote Similarity	0.6444	NPC206736
Remote Similarity	0.6442	NPC262573
Remote Similarity	0.6442	NPC471215
Remote Similarity	0.6438	NPC14287
Remote Similarity	0.6429	NPC124085
Remote Similarity	0.6429	NPC79402
Remote Similarity	0.6429	NPC80759
Remote Similarity	0.6429	NPC117048
Remote Similarity	0.6425	NPC184026
Remote Similarity	0.6425	NPC276588
Remote Similarity	0.6425	NPC469817
Remote Similarity	0.6425	NPC54379
Remote Similarity	0.6425	NPC5238
Remote Similarity	0.6425	NPC2413
Remote Similarity	0.6425	NPC204828
Remote Similarity	0.6425	NPC189266
Remote Similarity	0.6425	NPC110416
Remote Similarity	0.6425	NPC295691
Remote Similarity	0.6425	NPC193949
Remote Similarity	0.6425	NPC172765
Remote Similarity	0.6425	NPC278799
Remote Similarity	0.6425	NPC127674
Remote Similarity	0.6425	NPC39701
Remote Similarity	0.6425	NPC249797
Remote Similarity	0.6425	NPC207757
Remote Similarity	0.6425	NPC87363
Remote Similarity	0.6425	NPC283207
Remote Similarity	0.6424	NPC93962
Remote Similarity	0.6421	NPC305847
Remote Similarity	0.642	NPC197351
Remote Similarity	0.642	NPC95733
Remote Similarity	0.642	NPC106914
Remote Similarity	0.642	NPC246648
Remote Similarity	0.642	NPC86502
Remote Similarity	0.642	NPC134195
Remote Similarity	0.642	NPC62101
Remote Similarity	0.6412	NPC474687
Remote Similarity	0.6407	NPC66643
Remote Similarity	0.6406	NPC95426
Remote Similarity	0.6406	NPC16357
Remote Similarity	0.6406	NPC302245
Remote Similarity	0.6402	NPC149796
Remote Similarity	0.6402	NPC473134
Remote Similarity	0.64	NPC476151
Remote Similarity	0.6398	NPC471314
Remote Similarity	0.6398	NPC471315
Remote Similarity	0.6398	NPC151237
Remote Similarity	0.6395	NPC5155
Remote Similarity	0.6395	NPC473922
Remote Similarity	0.6393	NPC233650
Remote Similarity	0.6392	NPC206900
Remote Similarity	0.6386	NPC196193
Remote Similarity	0.6384	NPC151895
Remote Similarity	0.6384	NPC88249
Remote Similarity	0.6384	NPC97221
Remote Similarity	0.6384	NPC220858
Remote Similarity	0.6384	NPC192768
Remote Similarity	0.638	NPC285040
Remote Similarity	0.638	NPC103420
Remote Similarity	0.638	NPC102540
Remote Similarity	0.638	NPC188022
Remote Similarity	0.638	NPC17809
Remote Similarity	0.6373	NPC139783
Remote Similarity	0.6373	NPC65312
Remote Similarity	0.6369	NPC77196
Remote Similarity	0.6364	NPC274717
Remote Similarity	0.6364	NPC470935
Remote Similarity	0.6364	NPC471032
Remote Similarity	0.6364	NPC283079
Remote Similarity	0.6364	NPC129578
Remote Similarity	0.6364	NPC7467
Remote Similarity	0.6359	NPC232514
Remote Similarity	0.6359	NPC24465
Remote Similarity	0.6359	NPC318805
Remote Similarity	0.6359	NPC276944
Remote Similarity	0.6359	NPC134858
Remote Similarity	0.6359	NPC41122
Remote Similarity	0.6359	NPC238530
Remote Similarity	0.6359	NPC169743
Remote Similarity	0.6358	NPC211218
Remote Similarity	0.6358	NPC307020
Remote Similarity	0.6353	NPC231163
Remote Similarity	0.6353	NPC318591
Remote Similarity	0.6353	NPC3049
Remote Similarity	0.6353	NPC471522
Remote Similarity	0.6352	NPC256369
Remote Similarity	0.6349	NPC241704
Remote Similarity	0.6348	NPC476568
Remote Similarity	0.6348	NPC474560
Remote Similarity	0.6347	NPC162801
Remote Similarity	0.6347	NPC247018
Remote Similarity	0.6347	NPC307123
Remote Similarity	0.6347	NPC97870
Remote Similarity	0.6344	NPC68850
Remote Similarity	0.6341	NPC276212

Drug Structure

NPD4064 OpenBabel08211704332D 26 30 0 0 1 0 0 0 0 0999 V2000 -2.4742 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -0.6482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4742 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8248 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8249 0.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8246 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 1.9226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -1.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 1.1789 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8789 -1.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -2.4587 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 4 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 3 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 6 0 0 0 18 4 1 1 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014945
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.16
ALogP	-1.4529
MLogP	3.11
XLogP	3.558
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	45.06
RO5 Violation	0