NPASS drugs

Drug Information

Drug ID:	NPD3520
Drug Name:
Molecular Formula:	C19H23N7O2
Canonical SMILES:	OC(=NC1CC1)Nc1c[nH][nH]/c/1=C/1N=c2c(=N1)ccc(c2)CN1CCOCC1
Standard InCHI:	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13,20,25H,2-3,5-8,11H2,(H2,21,24,27)/b18-17-
Standard InCHIKey:	VRXXZJLHPWWXIX-ZCXUNETKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3520

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	182
0.1-0.2	2259
0.2-0.3	13067
0.3-0.4	10677
0.4-0.5	3523
0.5-0.6	1157
0.6-0.7	25
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	0.6605	NPC321617
Remote Similarity	0.651	NPC283130
Remote Similarity	0.651	NPC328683
Remote Similarity	0.6466	NPC108339
Remote Similarity	0.6418	NPC471320
Remote Similarity	0.6418	NPC471319
Remote Similarity	0.6269	NPC7067
Remote Similarity	0.6234	NPC478079
Remote Similarity	0.6224	NPC470127
Remote Similarity	0.6164	NPC296163
Remote Similarity	0.6154	NPC164802
Remote Similarity	0.6129	NPC476950
Remote Similarity	0.6107	NPC192209
Remote Similarity	0.6095	NPC469975
Remote Similarity	0.6082	NPC84317
Remote Similarity	0.6081	NPC288232
Remote Similarity	0.6076	NPC325479
Remote Similarity	0.6069	NPC73655
Remote Similarity	0.6067	NPC264580
Remote Similarity	0.6061	NPC472103
Remote Similarity	0.6051	NPC9856
Remote Similarity	0.6051	NPC226662
Remote Similarity	0.6038	NPC471322
Remote Similarity	0.6023	NPC49217
Remote Similarity	0.6012	NPC243162
Remote Similarity	0.5989	NPC472999
Remote Similarity	0.5988	NPC132636
Remote Similarity	0.5988	NPC204141
Remote Similarity	0.5973	NPC101139
Remote Similarity	0.5964	NPC314114
Remote Similarity	0.5962	NPC477937
Remote Similarity	0.5946	NPC187036
Remote Similarity	0.592	NPC154478
Remote Similarity	0.5915	NPC474430
Remote Similarity	0.5901	NPC184437
Remote Similarity	0.5894	NPC313449
Remote Similarity	0.5874	NPC469974
Remote Similarity	0.5872	NPC471132
Remote Similarity	0.5862	NPC1390
Remote Similarity	0.5862	NPC62104
Remote Similarity	0.5852	NPC85651
Remote Similarity	0.5844	NPC71684
Remote Similarity	0.5839	NPC314141
Remote Similarity	0.5828	NPC147957
Remote Similarity	0.5824	NPC7817
Remote Similarity	0.5824	NPC475168
Remote Similarity	0.5822	NPC77294
Remote Similarity	0.5819	NPC113056
Remote Similarity	0.5819	NPC138293
Remote Similarity	0.5805	NPC94167
Remote Similarity	0.5805	NPC172937
Remote Similarity	0.5802	NPC141050
Remote Similarity	0.5799	NPC324445
Remote Similarity	0.5799	NPC472100
Remote Similarity	0.5797	NPC469330
Remote Similarity	0.5797	NPC322040
Remote Similarity	0.5795	NPC68650
Remote Similarity	0.5779	NPC476990
Remote Similarity	0.5779	NPC326232
Remote Similarity	0.5776	NPC476687
Remote Similarity	0.5776	NPC476689
Remote Similarity	0.5776	NPC476685
Remote Similarity	0.5774	NPC136002
Remote Similarity	0.5767	NPC314835
Remote Similarity	0.5764	NPC275467
Remote Similarity	0.5753	NPC472109
Remote Similarity	0.5753	NPC472110
Remote Similarity	0.5752	NPC220698
Remote Similarity	0.5742	NPC273830
Remote Similarity	0.5742	NPC202521
Remote Similarity	0.5742	NPC475915
Remote Similarity	0.574	NPC116519
Remote Similarity	0.574	NPC311658
Remote Similarity	0.5734	NPC291610
Remote Similarity	0.573	NPC469813
Remote Similarity	0.573	NPC476446
Remote Similarity	0.573	NPC5719
Remote Similarity	0.573	NPC78375
Remote Similarity	0.573	NPC217804
Remote Similarity	0.573	NPC22883
Remote Similarity	0.573	NPC210377
Remote Similarity	0.5724	NPC470544
Remote Similarity	0.5723	NPC117032
Remote Similarity	0.5723	NPC470902
Remote Similarity	0.5722	NPC317430
Remote Similarity	0.5714	NPC477157
Remote Similarity	0.5714	NPC477156
Remote Similarity	0.5714	NPC302790
Remote Similarity	0.5705	NPC252878
Remote Similarity	0.5698	NPC15068
Remote Similarity	0.5697	NPC325252
Remote Similarity	0.5693	NPC476160
Remote Similarity	0.5689	NPC88097
Remote Similarity	0.5686	NPC470545
Remote Similarity	0.5685	NPC471447
Remote Similarity	0.5679	NPC32858
Remote Similarity	0.5679	NPC194857
Remote Similarity	0.5674	NPC472121
Remote Similarity	0.5674	NPC470203
Remote Similarity	0.5673	NPC254798
Remote Similarity	0.5669	NPC6975
Remote Similarity	0.5669	NPC477163
Remote Similarity	0.5669	NPC46427
Remote Similarity	0.5668	NPC472108
Remote Similarity	0.5668	NPC139291
Remote Similarity	0.5667	NPC63040
Remote Similarity	0.5663	NPC239762
Remote Similarity	0.5663	NPC125746
Remote Similarity	0.5663	NPC163392
Remote Similarity	0.5657	NPC470507
Remote Similarity	0.5649	NPC470546
Remote Similarity	0.5644	NPC256893
Remote Similarity	0.5643	NPC329430
Remote Similarity	0.5642	NPC476118
Remote Similarity	0.5638	NPC472294
Remote Similarity	0.5636	NPC198988
Remote Similarity	0.5632	NPC473002
Remote Similarity	0.5628	NPC472123
Remote Similarity	0.5625	NPC324850
Remote Similarity	0.5625	NPC329375
Remote Similarity	0.5621	NPC285926
Remote Similarity	0.5621	NPC14672
Remote Similarity	0.5621	NPC315276
Remote Similarity	0.5621	NPC239357
Remote Similarity	0.5618	NPC470204
Remote Similarity	0.5614	NPC470440
Remote Similarity	0.561	NPC313352
Remote Similarity	0.5607	NPC187951
Remote Similarity	0.5607	NPC37548
Remote Similarity	0.5603	NPC25565
Remote Similarity	0.5602	NPC287358
Remote Similarity	0.56	NPC275410
Remote Similarity	0.56	NPC469903

Drug Structure

NPD3520 OpenBabel08211703112D 32 36 0 0 0 0 0 0 0 0999 V2000 4.8587 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 4.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 3.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 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 6.5907 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 4.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 3 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000059
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11696609
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.19
ALogP	-2.4176
MLogP	2.56
XLogP	0.505
HDA	9
HBD	4
Rotatable Bonds	6
TPSA	105.87
RO5 Violation	0