NPASS drugs

Drug Information

Drug ID:	NPD6046
Drug Name:
Molecular Formula:	C24H32N6O2
Canonical SMILES:	COc1cc2nc([nH]c(=NCCN(C)C)c2cc1OC)N1CCN(CC1)c1ccccc1
Standard InCHI:	InChI=1S/C24H32N6O2/c1-28(2)11-10-25-23-19-16-21(31-3)22(32-4)17-20(19)26-24(27-23)30-14-12-29(13-15-30)18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3,(H,25,26,27)
Standard InCHIKey:	NRDOWTUUBQCUMC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6046

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	409
0.1-0.2	2931
0.2-0.3	9618
0.3-0.4	3914
0.4-0.5	10052
0.5-0.6	2947
0.6-0.7	986
0.7-0.8	33
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	0.7577	NPC79213
Intermediate Similarity	0.743	NPC13397
Intermediate Similarity	0.7423	NPC477186
Intermediate Similarity	0.7378	NPC56271
Intermediate Similarity	0.7376	NPC473460
Intermediate Similarity	0.7351	NPC24954
Intermediate Similarity	0.7316	NPC285941
Intermediate Similarity	0.7313	NPC127178
Intermediate Similarity	0.7313	NPC25897
Intermediate Similarity	0.7293	NPC476568
Intermediate Similarity	0.7243	NPC216816
Intermediate Similarity	0.7225	NPC162530
Intermediate Similarity	0.722	NPC261388
Intermediate Similarity	0.7205	NPC303374
Intermediate Similarity	0.7196	NPC280272
Intermediate Similarity	0.7196	NPC85482
Intermediate Similarity	0.7171	NPC475147
Intermediate Similarity	0.715	NPC198401
Intermediate Similarity	0.712	NPC312872
Intermediate Similarity	0.7113	NPC190461
Intermediate Similarity	0.7105	NPC471604
Intermediate Similarity	0.7083	NPC473432
Intermediate Similarity	0.7062	NPC287588
Intermediate Similarity	0.7056	NPC276674
Intermediate Similarity	0.7056	NPC33902
Intermediate Similarity	0.7041	NPC179704
Intermediate Similarity	0.7033	NPC471561
Intermediate Similarity	0.7033	NPC475133
Intermediate Similarity	0.7032	NPC471762
Intermediate Similarity	0.7005	NPC249405
Intermediate Similarity	0.7005	NPC36229
Intermediate Similarity	0.7005	NPC16452
Intermediate Similarity	0.7005	NPC476581
Remote Similarity	0.699	NPC199277
Remote Similarity	0.699	NPC135887
Remote Similarity	0.6989	NPC93593
Remote Similarity	0.6986	NPC157931
Remote Similarity	0.6979	NPC66573
Remote Similarity	0.6976	NPC315957
Remote Similarity	0.6976	NPC329747
Remote Similarity	0.697	NPC204385
Remote Similarity	0.6967	NPC82541
Remote Similarity	0.6966	NPC314682
Remote Similarity	0.6965	NPC133140
Remote Similarity	0.6965	NPC195268
Remote Similarity	0.6963	NPC473513
Remote Similarity	0.6957	NPC472066
Remote Similarity	0.6957	NPC472031
Remote Similarity	0.6957	NPC472067
Remote Similarity	0.6955	NPC66777
Remote Similarity	0.695	NPC473569
Remote Similarity	0.6942	NPC31930
Remote Similarity	0.6934	NPC119722
Remote Similarity	0.693	NPC173080
Remote Similarity	0.6927	NPC476578
Remote Similarity	0.6927	NPC188163
Remote Similarity	0.6927	NPC4071
Remote Similarity	0.6927	NPC213206
Remote Similarity	0.6927	NPC474915
Remote Similarity	0.6927	NPC258773
Remote Similarity	0.6927	NPC476582
Remote Similarity	0.6927	NPC328750
Remote Similarity	0.6923	NPC473422
Remote Similarity	0.6923	NPC285558
Remote Similarity	0.6919	NPC172403
Remote Similarity	0.69	NPC320088
Remote Similarity	0.6898	NPC187022
Remote Similarity	0.6898	NPC80129
Remote Similarity	0.6888	NPC5167
Remote Similarity	0.6888	NPC70092
Remote Similarity	0.6885	NPC16107
Remote Similarity	0.6885	NPC210437
Remote Similarity	0.6885	NPC51957
Remote Similarity	0.6885	NPC106295
Remote Similarity	0.6885	NPC476144
Remote Similarity	0.6878	NPC230942
Remote Similarity	0.6878	NPC315498
Remote Similarity	0.687	NPC472068
Remote Similarity	0.6869	NPC84478
Remote Similarity	0.6866	NPC312531
Remote Similarity	0.6857	NPC16249
Remote Similarity	0.6854	NPC316981
Remote Similarity	0.6851	NPC128019
Remote Similarity	0.6851	NPC476567
Remote Similarity	0.6851	NPC136860
Remote Similarity	0.6848	NPC7467
Remote Similarity	0.6844	NPC295228
Remote Similarity	0.684	NPC269449
Remote Similarity	0.6829	NPC272706
Remote Similarity	0.6822	NPC471080
Remote Similarity	0.6822	NPC469592
Remote Similarity	0.6818	NPC176127
Remote Similarity	0.6812	NPC329793
Remote Similarity	0.6811	NPC60538
Remote Similarity	0.6811	NPC207824
Remote Similarity	0.6806	NPC299582
Remote Similarity	0.6804	NPC477185
Remote Similarity	0.6794	NPC162484
Remote Similarity	0.6794	NPC223427
Remote Similarity	0.6792	NPC469589
Remote Similarity	0.6786	NPC477187
Remote Similarity	0.6782	NPC474904
Remote Similarity	0.6776	NPC296482
Remote Similarity	0.6776	NPC185838
Remote Similarity	0.6776	NPC112206
Remote Similarity	0.6776	NPC53069
Remote Similarity	0.6776	NPC202768
Remote Similarity	0.6776	NPC202605
Remote Similarity	0.6776	NPC159815
Remote Similarity	0.6772	NPC203784
Remote Similarity	0.6772	NPC126519
Remote Similarity	0.6772	NPC170503
Remote Similarity	0.6771	NPC475393
Remote Similarity	0.6768	NPC206201
Remote Similarity	0.6766	NPC249996
Remote Similarity	0.6765	NPC302001
Remote Similarity	0.6763	NPC212163
Remote Similarity	0.6761	NPC290689
Remote Similarity	0.676	NPC253429
Remote Similarity	0.6755	NPC292003
Remote Similarity	0.6755	NPC315257
Remote Similarity	0.6753	NPC310894
Remote Similarity	0.675	NPC476202
Remote Similarity	0.6748	NPC161804
Remote Similarity	0.6746	NPC52801
Remote Similarity	0.6745	NPC475910
Remote Similarity	0.6744	NPC266931
Remote Similarity	0.6743	NPC308906
Remote Similarity	0.6738	NPC326316
Remote Similarity	0.6738	NPC76213
Remote Similarity	0.6738	NPC81733
Remote Similarity	0.6738	NPC277669
Remote Similarity	0.6732	NPC131017
Remote Similarity	0.6731	NPC234197
Remote Similarity	0.6731	NPC477019
Remote Similarity	0.673	NPC472111
Remote Similarity	0.6728	NPC126556
Remote Similarity	0.6717	NPC85613
Remote Similarity	0.6703	NPC476151
Remote Similarity	0.6703	NPC321505
Remote Similarity	0.6703	NPC191376
Remote Similarity	0.6703	NPC179825
Remote Similarity	0.6702	NPC476580
Remote Similarity	0.67	NPC195538
Remote Similarity	0.6699	NPC295676
Remote Similarity	0.6698	NPC313189
Remote Similarity	0.6697	NPC469594
Remote Similarity	0.6685	NPC130926
Remote Similarity	0.6684	NPC25084
Remote Similarity	0.6684	NPC247639
Remote Similarity	0.6683	NPC21425
Remote Similarity	0.6682	NPC471304
Remote Similarity	0.6682	NPC46259
Remote Similarity	0.6682	NPC167860
Remote Similarity	0.6682	NPC123976
Remote Similarity	0.6681	NPC41501
Remote Similarity	0.6667	NPC477564
Remote Similarity	0.6667	NPC295898
Remote Similarity	0.6667	NPC231924
Remote Similarity	0.6667	NPC246587
Remote Similarity	0.6667	NPC135538
Remote Similarity	0.6667	NPC287152
Remote Similarity	0.6667	NPC181905
Remote Similarity	0.6667	NPC476571
Remote Similarity	0.6667	NPC428
Remote Similarity	0.6667	NPC2295
Remote Similarity	0.6667	NPC24233
Remote Similarity	0.6667	NPC475959
Remote Similarity	0.6667	NPC22476
Remote Similarity	0.6667	NPC147390
Remote Similarity	0.6651	NPC313327
Remote Similarity	0.6651	NPC195636
Remote Similarity	0.6649	NPC121275
Remote Similarity	0.6649	NPC93653
Remote Similarity	0.6649	NPC284183
Remote Similarity	0.6649	NPC4138
Remote Similarity	0.6648	NPC160193
Remote Similarity	0.6648	NPC11147
Remote Similarity	0.6636	NPC201697
Remote Similarity	0.6636	NPC168250
Remote Similarity	0.6635	NPC17677
Remote Similarity	0.6635	NPC193906
Remote Similarity	0.6635	NPC23080
Remote Similarity	0.6635	NPC71124
Remote Similarity	0.6633	NPC283810
Remote Similarity	0.6632	NPC138487
Remote Similarity	0.6632	NPC193949
Remote Similarity	0.6632	NPC5238
Remote Similarity	0.6632	NPC189266
Remote Similarity	0.6632	NPC127674
Remote Similarity	0.6632	NPC276588
Remote Similarity	0.6632	NPC54379
Remote Similarity	0.6632	NPC70172
Remote Similarity	0.6632	NPC204828
Remote Similarity	0.6632	NPC2413
Remote Similarity	0.6632	NPC216459
Remote Similarity	0.6632	NPC295691
Remote Similarity	0.6632	NPC172765
Remote Similarity	0.6632	NPC39701
Remote Similarity	0.6632	NPC249797

Drug Structure

NPD6046 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 2.5000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 -1.7321 -3.0000 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 1.7321 3.0000 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 0.8660 2.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -0.0000 1.0000 0.0000 C 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 -2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -4.3301 -0.5000 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 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 31 1 0 0 0 0 4 32 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 18 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 3 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000020
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11774935
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.26
ALogP	-0.462
MLogP	3.22
XLogP	4.191
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	64.93
RO5 Violation	0