NPASS drugs

Drug Information

Drug ID:	NPD3486
Drug Name:
Molecular Formula:	C19H22N4O2
Canonical SMILES:	CN1C[C@H](CN2CC(=NC2=O)O)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:	InChI=1S/C19H22N4O2/c1-22-8-11(9-23-10-17(24)21-19(23)25)5-14-13-3-2-4-15-18(13)12(7-20-15)6-16(14)22/h2-4,7,11,14,16,20H,5-6,8-10H2,1H3,(H,21,24,25)/t11-,14-,16-/m1/s1
Standard InCHIKey:	VXIHQTMCLKWCBN-DJSGYFEHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3486

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	442
0.1-0.2	3604
0.2-0.3	15615
0.3-0.4	6852
0.4-0.5	1762
0.5-0.6	1299
0.6-0.7	896
0.7-0.8	390
0.8-0.85	23
0.85-0.9	7
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	0.8795	NPC56765
High Similarity	0.8655	NPC194411
High Similarity	0.8621	NPC68354
High Similarity	0.8571	NPC206819
High Similarity	0.8571	NPC318065
High Similarity	0.8506	NPC37423
High Similarity	0.8506	NPC275305
Intermediate Similarity	0.8466	NPC176199
Intermediate Similarity	0.8466	NPC215795
Intermediate Similarity	0.8353	NPC41257
Intermediate Similarity	0.8324	NPC49217
Intermediate Similarity	0.8314	NPC90723
Intermediate Similarity	0.8294	NPC286427
Intermediate Similarity	0.8251	NPC95783
Intermediate Similarity	0.8214	NPC33421
Intermediate Similarity	0.8198	NPC44773
Intermediate Similarity	0.8198	NPC215584
Intermediate Similarity	0.8187	NPC94752
Intermediate Similarity	0.8084	NPC314372
Intermediate Similarity	0.8077	NPC228835
Intermediate Similarity	0.8072	NPC190296
Intermediate Similarity	0.8056	NPC11126
Intermediate Similarity	0.8023	NPC51054
Intermediate Similarity	0.8012	NPC200214
Intermediate Similarity	0.8011	NPC474561
Intermediate Similarity	0.8011	NPC160105
Intermediate Similarity	0.8011	NPC49954
Intermediate Similarity	0.8	NPC24678
Intermediate Similarity	0.8	NPC213629
Intermediate Similarity	0.8	NPC105818
Intermediate Similarity	0.7966	NPC63751
Intermediate Similarity	0.7931	NPC135141
Intermediate Similarity	0.7931	NPC92796
Intermediate Similarity	0.7907	NPC469760
Intermediate Similarity	0.7907	NPC73952
Intermediate Similarity	0.7907	NPC469763
Intermediate Similarity	0.7907	NPC469786
Intermediate Similarity	0.7907	NPC259644
Intermediate Similarity	0.7907	NPC469765
Intermediate Similarity	0.7907	NPC25008
Intermediate Similarity	0.7901	NPC59269
Intermediate Similarity	0.7895	NPC229332
Intermediate Similarity	0.7895	NPC53947
Intermediate Similarity	0.7892	NPC110126
Intermediate Similarity	0.7892	NPC73767
Intermediate Similarity	0.787	NPC159856
Intermediate Similarity	0.7865	NPC201700
Intermediate Similarity	0.7861	NPC80597
Intermediate Similarity	0.7861	NPC75540
Intermediate Similarity	0.7861	NPC70922
Intermediate Similarity	0.7861	NPC212376
Intermediate Similarity	0.7861	NPC211572
Intermediate Similarity	0.7849	NPC17059
Intermediate Similarity	0.7844	NPC469767
Intermediate Similarity	0.7844	NPC469783
Intermediate Similarity	0.7844	NPC469780
Intermediate Similarity	0.7844	NPC469768
Intermediate Similarity	0.7844	NPC469784
Intermediate Similarity	0.7844	NPC469779
Intermediate Similarity	0.7844	NPC469761
Intermediate Similarity	0.7841	NPC282231
Intermediate Similarity	0.7833	NPC314603
Intermediate Similarity	0.7824	NPC300183
Intermediate Similarity	0.7814	NPC16659
Intermediate Similarity	0.7802	NPC151939
Intermediate Similarity	0.7798	NPC469766
Intermediate Similarity	0.7797	NPC194640
Intermediate Similarity	0.7794	NPC155444
Intermediate Similarity	0.7784	NPC279918
Intermediate Similarity	0.7778	NPC471957
Intermediate Similarity	0.7778	NPC21605
Intermediate Similarity	0.7772	NPC233936
Intermediate Similarity	0.7771	NPC84911
Intermediate Similarity	0.7771	NPC469762
Intermediate Similarity	0.7771	NPC105127
Intermediate Similarity	0.7765	NPC470440
Intermediate Similarity	0.776	NPC265576
Intermediate Similarity	0.776	NPC213468
Intermediate Similarity	0.776	NPC265710
Intermediate Similarity	0.7746	NPC470233
Intermediate Similarity	0.7742	NPC15102
Intermediate Similarity	0.7742	NPC99939
Intermediate Similarity	0.7742	NPC308931
Intermediate Similarity	0.774	NPC470203
Intermediate Similarity	0.773	NPC19679
Intermediate Similarity	0.7719	NPC143872
Intermediate Similarity	0.7719	NPC288838
Intermediate Similarity	0.7717	NPC300688
Intermediate Similarity	0.7714	NPC469785
Intermediate Similarity	0.7711	NPC29886
Intermediate Similarity	0.7711	NPC96102
Intermediate Similarity	0.7711	NPC261195
Intermediate Similarity	0.7705	NPC473380
Intermediate Similarity	0.7705	NPC240088
Intermediate Similarity	0.7704	NPC473376
Intermediate Similarity	0.7701	NPC325903
Intermediate Similarity	0.7701	NPC474707
Intermediate Similarity	0.7697	NPC311276
Intermediate Similarity	0.7696	NPC195239
Intermediate Similarity	0.7696	NPC157828
Intermediate Similarity	0.7692	NPC63157
Intermediate Similarity	0.7692	NPC473868
Intermediate Similarity	0.7688	NPC165495
Intermediate Similarity	0.7684	NPC470204
Intermediate Similarity	0.767	NPC216643
Intermediate Similarity	0.7668	NPC171317
Intermediate Similarity	0.7668	NPC473640
Intermediate Similarity	0.766	NPC204565
Intermediate Similarity	0.766	NPC317030
Intermediate Similarity	0.7656	NPC11445
Intermediate Similarity	0.765	NPC280852
Intermediate Similarity	0.7633	NPC59084
Intermediate Similarity	0.763	NPC321911
Intermediate Similarity	0.7629	NPC100321
Intermediate Similarity	0.7629	NPC293917
Intermediate Similarity	0.7619	NPC65215
Intermediate Similarity	0.7619	NPC173028
Intermediate Similarity	0.7614	NPC184476
Intermediate Similarity	0.7611	NPC54988
Intermediate Similarity	0.7608	NPC56109
Intermediate Similarity	0.7608	NPC191382
Intermediate Similarity	0.7598	NPC472587
Intermediate Similarity	0.7598	NPC317105
Intermediate Similarity	0.7598	NPC40779
Intermediate Similarity	0.7596	NPC329688
Intermediate Similarity	0.7596	NPC189812
Intermediate Similarity	0.7592	NPC47190
Intermediate Similarity	0.7586	NPC470731
Intermediate Similarity	0.7586	NPC470732
Intermediate Similarity	0.7584	NPC122141
Intermediate Similarity	0.7576	NPC475288
Intermediate Similarity	0.7572	NPC469811
Intermediate Similarity	0.7572	NPC201380
Intermediate Similarity	0.7572	NPC179787
Intermediate Similarity	0.756	NPC314102
Intermediate Similarity	0.756	NPC251722
Intermediate Similarity	0.7558	NPC204141
Intermediate Similarity	0.7557	NPC38736
Intermediate Similarity	0.7551	NPC475506
Intermediate Similarity	0.7543	NPC216713
Intermediate Similarity	0.7541	NPC161861
Intermediate Similarity	0.754	NPC470205
Intermediate Similarity	0.7538	NPC54420
Intermediate Similarity	0.7529	NPC279081
Intermediate Similarity	0.7529	NPC37548
Intermediate Similarity	0.7528	NPC474880
Intermediate Similarity	0.7528	NPC221786
Intermediate Similarity	0.7528	NPC475990
Intermediate Similarity	0.7527	NPC280548
Intermediate Similarity	0.7526	NPC321708
Intermediate Similarity	0.7515	NPC169433
Intermediate Similarity	0.7514	NPC145885
Intermediate Similarity	0.7514	NPC14113
Intermediate Similarity	0.7514	NPC84827
Intermediate Similarity	0.7514	NPC248454
Intermediate Similarity	0.7514	NPC63545
Intermediate Similarity	0.7513	NPC294693
Intermediate Similarity	0.7513	NPC155143
Intermediate Similarity	0.75	NPC325252
Intermediate Similarity	0.75	NPC472294
Intermediate Similarity	0.7486	NPC470498
Intermediate Similarity	0.7486	NPC201634
Intermediate Similarity	0.7475	NPC320968
Intermediate Similarity	0.7473	NPC248041
Intermediate Similarity	0.7473	NPC126709
Intermediate Similarity	0.7471	NPC477134
Intermediate Similarity	0.7471	NPC88097
Intermediate Similarity	0.747	NPC82295
Intermediate Similarity	0.7463	NPC162860
Intermediate Similarity	0.7461	NPC474177
Intermediate Similarity	0.746	NPC280290
Intermediate Similarity	0.7459	NPC267885
Intermediate Similarity	0.745	NPC473362
Intermediate Similarity	0.745	NPC166492
Intermediate Similarity	0.7446	NPC313791
Intermediate Similarity	0.744	NPC198988
Intermediate Similarity	0.7438	NPC75726
Intermediate Similarity	0.7438	NPC110602
Intermediate Similarity	0.7438	NPC6865
Intermediate Similarity	0.7438	NPC31385
Intermediate Similarity	0.7438	NPC153980
Intermediate Similarity	0.7438	NPC75634
Intermediate Similarity	0.7433	NPC91179
Intermediate Similarity	0.743	NPC6436
Intermediate Similarity	0.7429	NPC187951
Intermediate Similarity	0.7429	NPC124005
Intermediate Similarity	0.7427	NPC2949
Intermediate Similarity	0.7427	NPC477714
Intermediate Similarity	0.7427	NPC230002
Intermediate Similarity	0.7424	NPC476073
Intermediate Similarity	0.7423	NPC133366
Intermediate Similarity	0.7416	NPC476817
Intermediate Similarity	0.7413	NPC314957
Intermediate Similarity	0.7409	NPC473342
Intermediate Similarity	0.7409	NPC304187
Intermediate Similarity	0.7409	NPC477167
Intermediate Similarity	0.7409	NPC477166
Intermediate Similarity	0.7407	NPC477003
Intermediate Similarity	0.7405	NPC110500
Intermediate Similarity	0.7405	NPC149155

Drug Structure

NPD3486 OpenBabel08211703112D 27 31 0 0 1 0 0 0 0 0999 V2000 2.4361 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 0.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7912 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 0.0007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5761 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 0.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 1.1464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.3600 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 -2.4578 0.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 1.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -0.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -0.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 9 1 1 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 5 1 1 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 6 1 6 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	125720
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.17
ALogP	-1.8655
MLogP	2.89
XLogP	1.427
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	71.93
RO5 Violation	0