NPASS drugs

Drug Information

Drug ID:	NPD3105
Drug Name:	JTP-2942
Molecular Formula:	C18H25N5O4
Canonical SMILES:	O=C1C[C@H]([C@H](C1)C(=N[C@H](C(=O)N1CCC[C@H]1C(=N)O)Cc1cnc[nH]1)O)C
Standard InCHI:	InChI=1S/C18H25N5O4/c1-10-5-12(24)7-13(10)17(26)22-14(6-11-8-20-9-21-11)18(27)23-4-2-3-15(23)16(19)25/h8-10,13-15H,2-7H2,1H3,(H2,19,25)(H,20,21)(H,22,26)/t10-,13+,14+,15+/m1/s1
Standard InCHIKey:	MVRLGJKFVUDFCR-KJEVXHAQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3105

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	4752
0.2-0.3	20832
0.3-0.4	2577
0.4-0.5	1919
0.5-0.6	535
0.6-0.7	48
0.7-0.8	20
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8671	NPC60537
Intermediate Similarity	0.7937	NPC327477
Intermediate Similarity	0.7848	NPC286696
Intermediate Similarity	0.7736	NPC185903
Intermediate Similarity	0.7658	NPC237812
Intermediate Similarity	0.7658	NPC18223
Intermediate Similarity	0.7562	NPC210947
Intermediate Similarity	0.7421	NPC126634
Intermediate Similarity	0.7387	NPC238945
Intermediate Similarity	0.7342	NPC235501
Intermediate Similarity	0.7234	NPC313504
Intermediate Similarity	0.7125	NPC25465
Intermediate Similarity	0.7097	NPC477118
Intermediate Similarity	0.7089	NPC180462
Intermediate Similarity	0.7067	NPC323244
Intermediate Similarity	0.7059	NPC477120
Intermediate Similarity	0.7055	NPC470140
Intermediate Similarity	0.7049	NPC477119
Intermediate Similarity	0.703	NPC470139
Intermediate Similarity	0.7014	NPC328924
Intermediate Similarity	0.7	NPC69843
Remote Similarity	0.6965	NPC54981
Remote Similarity	0.6963	NPC201900
Remote Similarity	0.6923	NPC174020
Remote Similarity	0.6914	NPC470138
Remote Similarity	0.6816	NPC71238
Remote Similarity	0.6667	NPC473376
Remote Similarity	0.6645	NPC327613
Remote Similarity	0.6554	NPC473646
Remote Similarity	0.649	NPC54744
Remote Similarity	0.6473	NPC320968
Remote Similarity	0.6442	NPC15566
Remote Similarity	0.6411	NPC282247
Remote Similarity	0.6378	NPC213629
Remote Similarity	0.6368	NPC171317
Remote Similarity	0.6316	NPC477419
Remote Similarity	0.6316	NPC477417
Remote Similarity	0.6313	NPC210123
Remote Similarity	0.6299	NPC155498
Remote Similarity	0.6256	NPC293917
Remote Similarity	0.625	NPC476524
Remote Similarity	0.6169	NPC111132
Remote Similarity	0.6147	NPC64216
Remote Similarity	0.6143	NPC162860
Remote Similarity	0.6127	NPC470141
Remote Similarity	0.6124	NPC54420
Remote Similarity	0.6117	NPC475506
Remote Similarity	0.6099	NPC282531
Remote Similarity	0.6096	NPC295452
Remote Similarity	0.6096	NPC171393
Remote Similarity	0.6095	NPC476525
Remote Similarity	0.6087	NPC155143
Remote Similarity	0.608	NPC17059
Remote Similarity	0.6066	NPC223791
Remote Similarity	0.6066	NPC107077
Remote Similarity	0.6064	NPC472790
Remote Similarity	0.6049	NPC473640
Remote Similarity	0.6045	NPC8590
Remote Similarity	0.6041	NPC477634
Remote Similarity	0.6039	NPC54537
Remote Similarity	0.6036	NPC156003
Remote Similarity	0.6034	NPC197068
Remote Similarity	0.603	NPC94752
Remote Similarity	0.603	NPC476527
Remote Similarity	0.602	NPC40530
Remote Similarity	0.602	NPC314281
Remote Similarity	0.6019	NPC100321
Remote Similarity	0.6017	NPC477418
Remote Similarity	0.6017	NPC477420
Remote Similarity	0.5991	NPC478158
Remote Similarity	0.5991	NPC475736
Remote Similarity	0.5976	NPC477633
Remote Similarity	0.5964	NPC470142
Remote Similarity	0.5955	NPC315642
Remote Similarity	0.5955	NPC74306
Remote Similarity	0.5935	NPC326248
Remote Similarity	0.5935	NPC187191
Remote Similarity	0.593	NPC228835
Remote Similarity	0.5917	NPC469717
Remote Similarity	0.5899	NPC177996
Remote Similarity	0.5899	NPC147983
Remote Similarity	0.5897	NPC66642
Remote Similarity	0.5885	NPC89987
Remote Similarity	0.5853	NPC478157
Remote Similarity	0.5845	NPC475286
Remote Similarity	0.5845	NPC477714
Remote Similarity	0.5845	NPC174281
Remote Similarity	0.5843	NPC226184
Remote Similarity	0.5843	NPC167285
Remote Similarity	0.5843	NPC76544
Remote Similarity	0.5841	NPC475969
Remote Similarity	0.5841	NPC475859
Remote Similarity	0.5841	NPC474877
Remote Similarity	0.5833	NPC6865
Remote Similarity	0.5833	NPC75634
Remote Similarity	0.5833	NPC153980
Remote Similarity	0.5816	NPC313897
Remote Similarity	0.5799	NPC267811
Remote Similarity	0.5797	NPC476526
Remote Similarity	0.5797	NPC48117
Remote Similarity	0.5797	NPC329765
Remote Similarity	0.5796	NPC470729
Remote Similarity	0.5796	NPC470730
Remote Similarity	0.5796	NPC477175
Remote Similarity	0.5796	NPC477176
Remote Similarity	0.5794	NPC116555
Remote Similarity	0.5792	NPC474195
Remote Similarity	0.5789	NPC136957
Remote Similarity	0.5789	NPC63279
Remote Similarity	0.5789	NPC19696
Remote Similarity	0.5787	NPC72956
Remote Similarity	0.5787	NPC242923
Remote Similarity	0.5779	NPC16659
Remote Similarity	0.5778	NPC476491
Remote Similarity	0.5773	NPC235866
Remote Similarity	0.5771	NPC477177
Remote Similarity	0.5768	NPC74619
Remote Similarity	0.5764	NPC297642
Remote Similarity	0.576	NPC471194
Remote Similarity	0.576	NPC110602
Remote Similarity	0.576	NPC31385
Remote Similarity	0.576	NPC75726
Remote Similarity	0.576	NPC471193
Remote Similarity	0.5759	NPC474196
Remote Similarity	0.5753	NPC321052
Remote Similarity	0.5751	NPC17487
Remote Similarity	0.5751	NPC201831
Remote Similarity	0.5746	NPC165743
Remote Similarity	0.5729	NPC265710
Remote Similarity	0.5729	NPC11126
Remote Similarity	0.5727	NPC477715
Remote Similarity	0.5726	NPC477108
Remote Similarity	0.5726	NPC477109
Remote Similarity	0.5726	NPC477107
Remote Similarity	0.5714	NPC9639
Remote Similarity	0.5701	NPC281049
Remote Similarity	0.57	NPC91179
Remote Similarity	0.5696	NPC273327
Remote Similarity	0.5695	NPC17305
Remote Similarity	0.5692	NPC290959
Remote Similarity	0.5682	NPC471192
Remote Similarity	0.568	NPC117244
Remote Similarity	0.568	NPC473763
Remote Similarity	0.5678	NPC240088
Remote Similarity	0.5678	NPC473380
Remote Similarity	0.5672	NPC477635
Remote Similarity	0.5672	NPC477630
Remote Similarity	0.5661	NPC63109
Remote Similarity	0.5659	NPC321708
Remote Similarity	0.5654	NPC124276
Remote Similarity	0.5644	NPC270834
Remote Similarity	0.5637	NPC235684
Remote Similarity	0.5631	NPC473310
Remote Similarity	0.5616	NPC165495
Remote Similarity	0.5611	NPC470732
Remote Similarity	0.5611	NPC470731
Remote Similarity	0.561	NPC313514
Remote Similarity	0.56	NPC155444

Drug Structure

NPD3105 OpenBabel08211702562D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.5512 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 0.1625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 0.8316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 4.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 3.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.3669 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 -5.9830 2.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 3.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 1 1 6 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 12 24 2 0 0 0 0 13 17 1 6 0 0 0 14 6 1 1 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 1 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 22 2 3 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 27 2 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003427
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.19
ALogP	-2.0469
MLogP	2.45
XLogP	-0.192
HDA	9
HBD	4
Rotatable Bonds	10
TPSA	142.73
RO5 Violation	0