NPASS drugs

Drug Information

Drug ID:	NPD2928
Drug Name:	Derenofylline
Molecular Formula:	C18H20N4O
Canonical SMILES:	OC1CCC(CC1)N=c1[nH]c(nc2c1cc[nH]2)c1ccccc1
Standard InCHI:	InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
Standard InCHIKey:	RBZNJGHIKXAKQE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2928

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	269
0.1-0.2	2608
0.2-0.3	13486
0.3-0.4	10004
0.4-0.5	2131
0.5-0.6	1529
0.6-0.7	753
0.7-0.8	110
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	0.7751	NPC469785
Intermediate Similarity	0.7706	NPC469762
Intermediate Similarity	0.7701	NPC63751
Intermediate Similarity	0.7688	NPC41333
Intermediate Similarity	0.7644	NPC54988
Intermediate Similarity	0.763	NPC40779
Intermediate Similarity	0.763	NPC311276
Intermediate Similarity	0.7614	NPC89562
Intermediate Similarity	0.7545	NPC143872
Intermediate Similarity	0.7543	NPC49954
Intermediate Similarity	0.7543	NPC474561
Intermediate Similarity	0.7542	NPC59269
Intermediate Similarity	0.7542	NPC151939
Intermediate Similarity	0.7529	NPC469786
Intermediate Similarity	0.7529	NPC73952
Intermediate Similarity	0.7529	NPC469763
Intermediate Similarity	0.7529	NPC469765
Intermediate Similarity	0.7529	NPC25008
Intermediate Similarity	0.7529	NPC259644
Intermediate Similarity	0.7529	NPC469760
Intermediate Similarity	0.7528	NPC275305
Intermediate Similarity	0.7528	NPC37423
Intermediate Similarity	0.7527	NPC473342
Intermediate Similarity	0.7527	NPC477167
Intermediate Similarity	0.7514	NPC279918
Intermediate Similarity	0.75	NPC201700
Intermediate Similarity	0.7486	NPC15102
Intermediate Similarity	0.7485	NPC75540
Intermediate Similarity	0.7485	NPC212376
Intermediate Similarity	0.7485	NPC70922
Intermediate Similarity	0.7485	NPC211572
Intermediate Similarity	0.7485	NPC80597
Intermediate Similarity	0.7472	NPC313730
Intermediate Similarity	0.7471	NPC282231
Intermediate Similarity	0.7459	NPC300688
Intermediate Similarity	0.7457	NPC230869
Intermediate Similarity	0.7444	NPC68354
Intermediate Similarity	0.7433	NPC477166
Intermediate Similarity	0.7433	NPC304187
Intermediate Similarity	0.7403	NPC176199
Intermediate Similarity	0.7403	NPC215795
Intermediate Similarity	0.7391	NPC101165
Intermediate Similarity	0.7381	NPC314372
Intermediate Similarity	0.7368	NPC469975
Intermediate Similarity	0.7363	NPC314491
Intermediate Similarity	0.736	NPC194411
Intermediate Similarity	0.7345	NPC49217
Intermediate Similarity	0.7345	NPC34300
Intermediate Similarity	0.7345	NPC160105
Intermediate Similarity	0.733	NPC194640
Intermediate Similarity	0.733	NPC78375
Intermediate Similarity	0.733	NPC469813
Intermediate Similarity	0.733	NPC102423
Intermediate Similarity	0.733	NPC476446
Intermediate Similarity	0.7326	NPC95783
Intermediate Similarity	0.7284	NPC471322
Intermediate Similarity	0.7283	NPC163055
Intermediate Similarity	0.7273	NPC125746
Intermediate Similarity	0.7273	NPC470203
Intermediate Similarity	0.7262	NPC190296
Intermediate Similarity	0.7251	NPC282531
Intermediate Similarity	0.7232	NPC162268
Intermediate Similarity	0.7228	NPC233936
Intermediate Similarity	0.7222	NPC470498
Intermediate Similarity	0.7216	NPC131718
Intermediate Similarity	0.7216	NPC470204
Intermediate Similarity	0.7216	NPC122141
Intermediate Similarity	0.7209	NPC105818
Intermediate Similarity	0.7209	NPC24678
Intermediate Similarity	0.7204	NPC163421
Intermediate Similarity	0.7204	NPC188387
Intermediate Similarity	0.7182	NPC313791
Intermediate Similarity	0.7182	NPC314603
Intermediate Similarity	0.7178	NPC324611
Intermediate Similarity	0.7178	NPC471192
Intermediate Similarity	0.7176	NPC159856
Intermediate Similarity	0.717	NPC27740
Intermediate Similarity	0.7159	NPC135141
Intermediate Similarity	0.7159	NPC92796
Intermediate Similarity	0.7158	NPC248454
Intermediate Similarity	0.715	NPC320968
Intermediate Similarity	0.7143	NPC329688
Intermediate Similarity	0.7143	NPC189812
Intermediate Similarity	0.7135	NPC242209
Intermediate Similarity	0.7101	NPC130570
Intermediate Similarity	0.7076	NPC204141
Intermediate Similarity	0.7066	NPC105127
Intermediate Similarity	0.7065	NPC72956
Intermediate Similarity	0.7062	NPC318065
Intermediate Similarity	0.7062	NPC206819
Intermediate Similarity	0.7041	NPC469780
Intermediate Similarity	0.7041	NPC469761
Intermediate Similarity	0.7041	NPC469768
Intermediate Similarity	0.7041	NPC469767
Intermediate Similarity	0.7041	NPC469779
Intermediate Similarity	0.7041	NPC469784
Intermediate Similarity	0.7041	NPC469783
Intermediate Similarity	0.7037	NPC471311
Intermediate Similarity	0.7037	NPC317030
Intermediate Similarity	0.7037	NPC471313
Intermediate Similarity	0.703	NPC6865
Intermediate Similarity	0.703	NPC471603
Intermediate Similarity	0.703	NPC153980
Intermediate Similarity	0.7017	NPC317430
Intermediate Similarity	0.7006	NPC96102
Intermediate Similarity	0.7006	NPC212742
Intermediate Similarity	0.7005	NPC476874
Intermediate Similarity	0.7	NPC280864
Intermediate Similarity	0.7	NPC17751
Intermediate Similarity	0.7	NPC469766
Remote Similarity	0.6995	NPC34508
Remote Similarity	0.6994	NPC471957
Remote Similarity	0.699	NPC205254
Remote Similarity	0.699	NPC303820
Remote Similarity	0.699	NPC106771
Remote Similarity	0.699	NPC23420
Remote Similarity	0.6989	NPC470507
Remote Similarity	0.6989	NPC16659
Remote Similarity	0.6984	NPC474707
Remote Similarity	0.6984	NPC94752
Remote Similarity	0.6983	NPC225018
Remote Similarity	0.6982	NPC73767
Remote Similarity	0.6982	NPC110126
Remote Similarity	0.698	NPC54981
Remote Similarity	0.697	NPC82295
Remote Similarity	0.6968	NPC228835
Remote Similarity	0.6964	NPC84911
Remote Similarity	0.6954	NPC52909
Remote Similarity	0.6954	NPC475935
Remote Similarity	0.6954	NPC94211
Remote Similarity	0.6952	NPC71037
Remote Similarity	0.6949	NPC285469
Remote Similarity	0.6947	NPC204565
Remote Similarity	0.6946	NPC471193
Remote Similarity	0.6946	NPC471194
Remote Similarity	0.6943	NPC474177
Remote Similarity	0.6936	NPC288838
Remote Similarity	0.6935	NPC213468
Remote Similarity	0.6935	NPC265710
Remote Similarity	0.6919	NPC193761
Remote Similarity	0.6915	NPC314957
Remote Similarity	0.6915	NPC469358
Remote Similarity	0.6914	NPC146373
Remote Similarity	0.6914	NPC245244
Remote Similarity	0.6914	NPC166424
Remote Similarity	0.6914	NPC53947
Remote Similarity	0.6912	NPC54744
Remote Similarity	0.6911	NPC173028
Remote Similarity	0.6911	NPC65215
Remote Similarity	0.6911	NPC321708
Remote Similarity	0.6905	NPC261195
Remote Similarity	0.6905	NPC29886
Remote Similarity	0.6904	NPC470497
Remote Similarity	0.6895	NPC315555
Remote Similarity	0.6893	NPC120070
Remote Similarity	0.6891	NPC99666
Remote Similarity	0.6888	NPC265576
Remote Similarity	0.6882	NPC240088
Remote Similarity	0.6882	NPC473380
Remote Similarity	0.6875	NPC216713
Remote Similarity	0.6872	NPC41257
Remote Similarity	0.6872	NPC56765
Remote Similarity	0.6867	NPC256893
Remote Similarity	0.6866	NPC323927
Remote Similarity	0.6865	NPC203468
Remote Similarity	0.6865	NPC149155
Remote Similarity	0.6865	NPC110500
Remote Similarity	0.6865	NPC317054
Remote Similarity	0.6859	NPC17059
Remote Similarity	0.6857	NPC37548
Remote Similarity	0.6857	NPC64216
Remote Similarity	0.685	NPC473376
Remote Similarity	0.6845	NPC270009
Remote Similarity	0.6845	NPC11126
Remote Similarity	0.6842	NPC279081
Remote Similarity	0.6842	NPC473317
Remote Similarity	0.6842	NPC308931
Remote Similarity	0.6842	NPC99939
Remote Similarity	0.6836	NPC325903
Remote Similarity	0.6832	NPC71238
Remote Similarity	0.6831	NPC154293
Remote Similarity	0.6831	NPC78020
Remote Similarity	0.6829	NPC282247
Remote Similarity	0.6828	NPC267885
Remote Similarity	0.6825	NPC48938
Remote Similarity	0.6825	NPC19679
Remote Similarity	0.6825	NPC220765
Remote Similarity	0.6821	NPC133366
Remote Similarity	0.6816	NPC286427
Remote Similarity	0.6816	NPC216643
Remote Similarity	0.6812	NPC238945
Remote Similarity	0.6811	NPC472123
Remote Similarity	0.6806	NPC171171
Remote Similarity	0.6806	NPC235684
Remote Similarity	0.6802	NPC470499
Remote Similarity	0.68	NPC98715
Remote Similarity	0.68	NPC114209
Remote Similarity	0.6798	NPC477815
Remote Similarity	0.6796	NPC16667
Remote Similarity	0.6791	NPC89987

Drug Structure

NPD2928 OpenBabel08211702562D 26 29 0 0 1 0 0 0 0 0999 V2000 3.4641 -1.0000 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 3.4641 -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 2.5981 0.5000 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 -2.5981 1.5000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 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 -2.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 3 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 0.8660 0.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 2.9781 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 0.8660 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 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 3.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 3 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000992
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9953065
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.16
ALogP	-2.6875
MLogP	2.89
XLogP	4.057
HDA	5
HBD	3
Rotatable Bonds	3
TPSA	72.77
RO5 Violation	0