NPASS drugs

Drug Information

Drug ID:	NPD6141
Drug Name:
Molecular Formula:	C25H20N4O2
Canonical SMILES:	OC(=N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)c1cc2c([nH]1)cccc2
Standard InCHI:	InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
Standard InCHIKey:	NFHRQQKPEBFUJK-HSZRJFAPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6141

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	298
0.1-0.2	2165
0.2-0.3	10168
0.3-0.4	12490
0.4-0.5	2405
0.5-0.6	1816
0.6-0.7	1101
0.7-0.8	442
0.8-0.85	5
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	0.8343	NPC141353
Intermediate Similarity	0.8187	NPC94752
Intermediate Similarity	0.8081	NPC299594
Intermediate Similarity	0.8011	NPC91179
Intermediate Similarity	0.8	NPC476118
Intermediate Similarity	0.7917	NPC471944
Intermediate Similarity	0.7903	NPC213629
Intermediate Similarity	0.7898	NPC271734
Intermediate Similarity	0.787	NPC470440
Intermediate Similarity	0.7865	NPC317430
Intermediate Similarity	0.7838	NPC15102
Intermediate Similarity	0.7819	NPC243716
Intermediate Similarity	0.7816	NPC285469
Intermediate Similarity	0.7784	NPC228835
Intermediate Similarity	0.7783	NPC272174
Intermediate Similarity	0.7772	NPC314394
Intermediate Similarity	0.776	NPC470499
Intermediate Similarity	0.7745	NPC474896
Intermediate Similarity	0.7733	NPC37548
Intermediate Similarity	0.773	NPC48938
Intermediate Similarity	0.7711	NPC478157
Intermediate Similarity	0.7707	NPC31097
Intermediate Similarity	0.7688	NPC165495
Intermediate Similarity	0.7684	NPC131718
Intermediate Similarity	0.768	NPC158129
Intermediate Similarity	0.7667	NPC63751
Intermediate Similarity	0.7665	NPC471191
Intermediate Similarity	0.7663	NPC11126
Intermediate Similarity	0.7663	NPC219336
Intermediate Similarity	0.766	NPC17059
Intermediate Similarity	0.7656	NPC326363
Intermediate Similarity	0.764	NPC16667
Intermediate Similarity	0.7637	NPC472123
Intermediate Similarity	0.7637	NPC34508
Intermediate Similarity	0.7619	NPC221873
Intermediate Similarity	0.7617	NPC141454
Intermediate Similarity	0.7612	NPC75726
Intermediate Similarity	0.7612	NPC31385
Intermediate Similarity	0.7612	NPC110602
Intermediate Similarity	0.7612	NPC75634
Intermediate Similarity	0.7609	NPC183662
Intermediate Similarity	0.7609	NPC59269
Intermediate Similarity	0.7609	NPC217372
Intermediate Similarity	0.7609	NPC15573
Intermediate Similarity	0.7604	NPC195314
Intermediate Similarity	0.7602	NPC242556
Intermediate Similarity	0.7596	NPC24370
Intermediate Similarity	0.7596	NPC319232
Intermediate Similarity	0.7596	NPC329688
Intermediate Similarity	0.7596	NPC214142
Intermediate Similarity	0.7596	NPC189812
Intermediate Similarity	0.7594	NPC472294
Intermediate Similarity	0.759	NPC470497
Intermediate Similarity	0.7577	NPC171317
Intermediate Similarity	0.7577	NPC473640
Intermediate Similarity	0.756	NPC304307
Intermediate Similarity	0.756	NPC261251
Intermediate Similarity	0.756	NPC34580
Intermediate Similarity	0.756	NPC124920
Intermediate Similarity	0.756	NPC118559
Intermediate Similarity	0.7557	NPC38736
Intermediate Similarity	0.7557	NPC207726
Intermediate Similarity	0.7557	NPC470507
Intermediate Similarity	0.7553	NPC476319
Intermediate Similarity	0.7541	NPC161861
Intermediate Similarity	0.7538	NPC293917
Intermediate Similarity	0.7538	NPC54420
Intermediate Similarity	0.7538	NPC100321
Intermediate Similarity	0.7529	NPC187951
Intermediate Similarity	0.7525	NPC475070
Intermediate Similarity	0.7524	NPC100547
Intermediate Similarity	0.7514	NPC474561
Intermediate Similarity	0.7514	NPC160105
Intermediate Similarity	0.7514	NPC49954
Intermediate Similarity	0.7512	NPC5145
Intermediate Similarity	0.7512	NPC303658
Intermediate Similarity	0.7512	NPC477714
Intermediate Similarity	0.7512	NPC325976
Intermediate Similarity	0.75	NPC73952
Intermediate Similarity	0.75	NPC324149
Intermediate Similarity	0.75	NPC322064
Intermediate Similarity	0.75	NPC469760
Intermediate Similarity	0.75	NPC259644
Intermediate Similarity	0.75	NPC469765
Intermediate Similarity	0.75	NPC102423
Intermediate Similarity	0.75	NPC469786
Intermediate Similarity	0.75	NPC25008
Intermediate Similarity	0.75	NPC469763
Intermediate Similarity	0.75	NPC249040
Intermediate Similarity	0.7488	NPC322135
Intermediate Similarity	0.7488	NPC223409
Intermediate Similarity	0.7488	NPC95240
Intermediate Similarity	0.7487	NPC131887
Intermediate Similarity	0.7475	NPC476098
Intermediate Similarity	0.7473	NPC472443
Intermediate Similarity	0.7473	NPC72980
Intermediate Similarity	0.7473	NPC270009
Intermediate Similarity	0.7463	NPC162860
Intermediate Similarity	0.7463	NPC478158
Intermediate Similarity	0.7463	NPC477715
Intermediate Similarity	0.7463	NPC476116
Intermediate Similarity	0.7462	NPC475506
Intermediate Similarity	0.746	NPC473189
Intermediate Similarity	0.7459	NPC134586
Intermediate Similarity	0.7458	NPC75540
Intermediate Similarity	0.7458	NPC212376
Intermediate Similarity	0.7458	NPC80597
Intermediate Similarity	0.7458	NPC211572
Intermediate Similarity	0.7458	NPC70922
Intermediate Similarity	0.7458	NPC471458
Intermediate Similarity	0.7453	NPC14288
Intermediate Similarity	0.745	NPC270918
Intermediate Similarity	0.7447	NPC139291
Intermediate Similarity	0.7447	NPC19679
Intermediate Similarity	0.7447	NPC472108
Intermediate Similarity	0.7446	NPC313791
Intermediate Similarity	0.7446	NPC474409
Intermediate Similarity	0.7444	NPC282231
Intermediate Similarity	0.7438	NPC6865
Intermediate Similarity	0.7438	NPC153980
Intermediate Similarity	0.7437	NPC473376
Intermediate Similarity	0.7437	NPC470500
Intermediate Similarity	0.7435	NPC175474
Intermediate Similarity	0.7435	NPC321708
Intermediate Similarity	0.7433	NPC469896
Intermediate Similarity	0.7432	NPC280548
Intermediate Similarity	0.743	NPC92796
Intermediate Similarity	0.743	NPC135141
Intermediate Similarity	0.743	NPC67056
Intermediate Similarity	0.7429	NPC124005
Intermediate Similarity	0.7424	NPC155143
Intermediate Similarity	0.7419	NPC211997
Intermediate Similarity	0.7418	NPC54803
Intermediate Similarity	0.7418	NPC470509
Intermediate Similarity	0.7418	NPC321592
Intermediate Similarity	0.7409	NPC99666
Intermediate Similarity	0.7407	NPC190007
Intermediate Similarity	0.7407	NPC284678
Intermediate Similarity	0.7405	NPC469938
Intermediate Similarity	0.7403	NPC311276
Intermediate Similarity	0.7398	NPC212213
Intermediate Similarity	0.7394	NPC192270
Intermediate Similarity	0.7389	NPC72956
Intermediate Similarity	0.7389	NPC82370
Intermediate Similarity	0.7389	NPC279918
Intermediate Similarity	0.7387	NPC165599
Intermediate Similarity	0.7386	NPC105818
Intermediate Similarity	0.7386	NPC24678
Intermediate Similarity	0.7383	NPC323752
Intermediate Similarity	0.7383	NPC284888
Intermediate Similarity	0.7383	NPC323198
Intermediate Similarity	0.738	NPC88363
Intermediate Similarity	0.7374	NPC469762
Intermediate Similarity	0.7374	NPC212742
Intermediate Similarity	0.7368	NPC133003
Intermediate Similarity	0.7368	NPC94943
Intermediate Similarity	0.7366	NPC288785
Intermediate Similarity	0.7361	NPC184225
Intermediate Similarity	0.736	NPC476167
Intermediate Similarity	0.7358	NPC33949
Intermediate Similarity	0.7354	NPC472444
Intermediate Similarity	0.7353	NPC471194
Intermediate Similarity	0.7353	NPC471193
Intermediate Similarity	0.7351	NPC314603
Intermediate Similarity	0.735	NPC470505
Intermediate Similarity	0.7349	NPC33064
Intermediate Similarity	0.7349	NPC245055
Intermediate Similarity	0.7337	NPC198988
Intermediate Similarity	0.7337	NPC193761
Intermediate Similarity	0.7333	NPC230869
Intermediate Similarity	0.733	NPC171171
Intermediate Similarity	0.733	NPC471192
Intermediate Similarity	0.733	NPC478077
Intermediate Similarity	0.7326	NPC293472
Intermediate Similarity	0.7324	NPC477176
Intermediate Similarity	0.7324	NPC470729
Intermediate Similarity	0.7323	NPC23420
Intermediate Similarity	0.7323	NPC106771
Intermediate Similarity	0.7323	NPC303820
Intermediate Similarity	0.7323	NPC205254
Intermediate Similarity	0.7318	NPC469785
Intermediate Similarity	0.7314	NPC254798
Intermediate Similarity	0.731	NPC192315
Intermediate Similarity	0.731	NPC306376
Intermediate Similarity	0.7308	NPC194640
Intermediate Similarity	0.73	NPC223427
Intermediate Similarity	0.7297	NPC6982
Intermediate Similarity	0.7296	NPC205403
Intermediate Similarity	0.7293	NPC473320
Intermediate Similarity	0.729	NPC474877
Intermediate Similarity	0.7287	NPC126709
Intermediate Similarity	0.7287	NPC248041
Intermediate Similarity	0.7286	NPC475935
Intermediate Similarity	0.7286	NPC300183
Intermediate Similarity	0.7286	NPC94211
Intermediate Similarity	0.7286	NPC52909
Intermediate Similarity	0.7286	NPC220851
Intermediate Similarity	0.7277	NPC314002
Intermediate Similarity	0.7273	NPC267885
Intermediate Similarity	0.7273	NPC132642

Drug Structure

NPD6141 OpenBabel08211709092D 33 37 0 0 1 0 0 0 0 0999 V2000 0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -4.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1797 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1797 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 0.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.1235 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 -2.4088 0.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 1.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 6 0 0 0 24 28 2 3 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000845
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443375
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.16
ALogP	-1.0025
MLogP	3.55
XLogP	6.554
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	81.05
RO5 Violation	1