NPASS drugs

Drug Information

Drug ID:	NPD6838
Drug Name:
Molecular Formula:	C27H33N5O2
Canonical SMILES:	CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)N=C(c1ccc2c(c1)[nH]cc2)O
Standard InCHI:	InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
Standard InCHIKey:	VYNKVNDKAOGAAQ-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6838

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	337
0.1-0.2	1933
0.2-0.3	10065
0.3-0.4	12733
0.4-0.5	2530
0.5-0.6	1464
0.6-0.7	1232
0.7-0.8	587
0.8-0.85	8
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	0.8511	NPC94752
Intermediate Similarity	0.8211	NPC228835
Intermediate Similarity	0.8135	NPC213629
Intermediate Similarity	0.8122	NPC326363
Intermediate Similarity	0.8095	NPC11126
Intermediate Similarity	0.805	NPC300183
Intermediate Similarity	0.8019	NPC478157
Intermediate Similarity	0.801	NPC153980
Intermediate Similarity	0.801	NPC6865
Intermediate Similarity	0.799	NPC281049
Intermediate Similarity	0.799	NPC17059
Intermediate Similarity	0.799	NPC477714
Intermediate Similarity	0.7981	NPC24370
Intermediate Similarity	0.7981	NPC319232
Intermediate Similarity	0.7979	NPC313791
Intermediate Similarity	0.7972	NPC325976
Intermediate Similarity	0.7961	NPC72956
Intermediate Similarity	0.7951	NPC478158
Intermediate Similarity	0.7943	NPC477715
Intermediate Similarity	0.7941	NPC54420
Intermediate Similarity	0.7923	NPC471194
Intermediate Similarity	0.7923	NPC471193
Intermediate Similarity	0.79	NPC131887
Intermediate Similarity	0.79	NPC265576
Intermediate Similarity	0.79	NPC171317
Intermediate Similarity	0.79	NPC184225
Intermediate Similarity	0.7887	NPC99939
Intermediate Similarity	0.7887	NPC308931
Intermediate Similarity	0.7871	NPC471944
Intermediate Similarity	0.7868	NPC117244
Intermediate Similarity	0.7868	NPC473763
Intermediate Similarity	0.7864	NPC162860
Intermediate Similarity	0.7861	NPC293917
Intermediate Similarity	0.786	NPC476491
Intermediate Similarity	0.7857	NPC321708
Intermediate Similarity	0.7854	NPC477549
Intermediate Similarity	0.7843	NPC473376
Intermediate Similarity	0.7838	NPC131718
Intermediate Similarity	0.7837	NPC75634
Intermediate Similarity	0.7835	NPC472294
Intermediate Similarity	0.783	NPC272174
Intermediate Similarity	0.782	NPC473310
Intermediate Similarity	0.7812	NPC213468
Intermediate Similarity	0.781	NPC471192
Intermediate Similarity	0.7801	NPC267885
Intermediate Similarity	0.7793	NPC474896
Intermediate Similarity	0.7789	NPC161861
Intermediate Similarity	0.7788	NPC477175
Intermediate Similarity	0.7788	NPC470730
Intermediate Similarity	0.7772	NPC100321
Intermediate Similarity	0.7763	NPC323752
Intermediate Similarity	0.7757	NPC31097
Intermediate Similarity	0.7756	NPC475070
Intermediate Similarity	0.7752	NPC475969
Intermediate Similarity	0.7752	NPC475859
Intermediate Similarity	0.7749	NPC110500
Intermediate Similarity	0.7749	NPC203468
Intermediate Similarity	0.7749	NPC149155
Intermediate Similarity	0.7745	NPC476073
Intermediate Similarity	0.7744	NPC165495
Intermediate Similarity	0.7727	NPC95783
Intermediate Similarity	0.7725	NPC63751
Intermediate Similarity	0.7723	NPC473640
Intermediate Similarity	0.772	NPC126709
Intermediate Similarity	0.772	NPC248041
Intermediate Similarity	0.7718	NPC475288
Intermediate Similarity	0.7717	NPC165743
Intermediate Similarity	0.7716	NPC278434
Intermediate Similarity	0.7704	NPC15102
Intermediate Similarity	0.7696	NPC475506
Intermediate Similarity	0.7692	NPC48938
Intermediate Similarity	0.7689	NPC469727
Intermediate Similarity	0.7673	NPC227582
Intermediate Similarity	0.7672	NPC160105
Intermediate Similarity	0.7668	NPC84827
Intermediate Similarity	0.7668	NPC145885
Intermediate Similarity	0.7668	NPC111275
Intermediate Similarity	0.7668	NPC14113
Intermediate Similarity	0.7667	NPC31385
Intermediate Similarity	0.7667	NPC75726
Intermediate Similarity	0.7667	NPC110602
Intermediate Similarity	0.7665	NPC62749
Intermediate Similarity	0.7665	NPC235684
Intermediate Similarity	0.7663	NPC73952
Intermediate Similarity	0.7663	NPC469760
Intermediate Similarity	0.7663	NPC25008
Intermediate Similarity	0.7663	NPC469765
Intermediate Similarity	0.7663	NPC259644
Intermediate Similarity	0.7663	NPC469763
Intermediate Similarity	0.7663	NPC469786
Intermediate Similarity	0.7661	NPC56109
Intermediate Similarity	0.7661	NPC191382
Intermediate Similarity	0.766	NPC102423
Intermediate Similarity	0.7659	NPC155143
Intermediate Similarity	0.7659	NPC476874
Intermediate Similarity	0.7656	NPC469938
Intermediate Similarity	0.765	NPC324149
Intermediate Similarity	0.7647	NPC315491
Intermediate Similarity	0.7647	NPC45459
Intermediate Similarity	0.7642	NPC470731
Intermediate Similarity	0.7635	NPC474916
Intermediate Similarity	0.7632	NPC78020
Intermediate Similarity	0.7629	NPC283219
Intermediate Similarity	0.7624	NPC11445
Intermediate Similarity	0.7623	NPC41679
Intermediate Similarity	0.7622	NPC70922
Intermediate Similarity	0.7622	NPC75540
Intermediate Similarity	0.7622	NPC80597
Intermediate Similarity	0.7622	NPC212376
Intermediate Similarity	0.7622	NPC211572
Intermediate Similarity	0.7621	NPC98715
Intermediate Similarity	0.7614	NPC133003
Intermediate Similarity	0.7606	NPC304926
Intermediate Similarity	0.7606	NPC476041
Intermediate Similarity	0.7606	NPC27041
Intermediate Similarity	0.7596	NPC270918
Intermediate Similarity	0.7593	NPC155444
Intermediate Similarity	0.759	NPC91179
Intermediate Similarity	0.7579	NPC49954
Intermediate Similarity	0.7579	NPC474561
Intermediate Similarity	0.7577	NPC59269
Intermediate Similarity	0.7576	NPC135601
Intermediate Similarity	0.7576	NPC17273
Intermediate Similarity	0.7576	NPC141612
Intermediate Similarity	0.7574	NPC294693
Intermediate Similarity	0.7574	NPC195239
Intermediate Similarity	0.7574	NPC157828
Intermediate Similarity	0.7566	NPC311276
Intermediate Similarity	0.7562	NPC99666
Intermediate Similarity	0.7562	NPC47190
Intermediate Similarity	0.7561	NPC470497
Intermediate Similarity	0.7561	NPC252338
Intermediate Similarity	0.756	NPC127677
Intermediate Similarity	0.756	NPC258062
Intermediate Similarity	0.7559	NPC322064
Intermediate Similarity	0.7558	NPC229893
Intermediate Similarity	0.7554	NPC24678
Intermediate Similarity	0.7554	NPC105818
Intermediate Similarity	0.755	NPC83111
Intermediate Similarity	0.7549	NPC470499
Intermediate Similarity	0.7547	NPC54744
Intermediate Similarity	0.7545	NPC477176
Intermediate Similarity	0.7545	NPC470729
Intermediate Similarity	0.754	NPC469762
Intermediate Similarity	0.7539	NPC317430
Intermediate Similarity	0.7538	NPC176199
Intermediate Similarity	0.7538	NPC215795
Intermediate Similarity	0.7538	NPC219336
Intermediate Similarity	0.7538	NPC248462
Intermediate Similarity	0.7536	NPC317701
Intermediate Similarity	0.7536	NPC82370
Intermediate Similarity	0.7536	NPC320968
Intermediate Similarity	0.7526	NPC203754
Intermediate Similarity	0.7526	NPC150048
Intermediate Similarity	0.7524	NPC223791
Intermediate Similarity	0.7524	NPC476116
Intermediate Similarity	0.7524	NPC107077
Intermediate Similarity	0.7513	NPC470205
Intermediate Similarity	0.7513	NPC314603
Intermediate Similarity	0.7513	NPC282231
Intermediate Similarity	0.7512	NPC46225
Intermediate Similarity	0.7512	NPC166492
Intermediate Similarity	0.7512	NPC473362
Intermediate Similarity	0.7512	NPC225821
Intermediate Similarity	0.7511	NPC477177
Intermediate Similarity	0.7511	NPC474877
Intermediate Similarity	0.75	NPC194411
Intermediate Similarity	0.75	NPC175474
Intermediate Similarity	0.7488	NPC57398
Intermediate Similarity	0.7488	NPC264285
Intermediate Similarity	0.7487	NPC15573
Intermediate Similarity	0.7487	NPC469785
Intermediate Similarity	0.7487	NPC171171
Intermediate Similarity	0.7487	NPC217372
Intermediate Similarity	0.7487	NPC183662
Intermediate Similarity	0.7476	NPC213308
Intermediate Similarity	0.7476	NPC266249
Intermediate Similarity	0.7475	NPC477003
Intermediate Similarity	0.7474	NPC21174
Intermediate Similarity	0.7474	NPC271797
Intermediate Similarity	0.746	NPC279918
Intermediate Similarity	0.7455	NPC186351
Intermediate Similarity	0.7452	NPC476098
Intermediate Similarity	0.7449	NPC55772
Intermediate Similarity	0.7448	NPC201700
Intermediate Similarity	0.7445	NPC473312
Intermediate Similarity	0.7444	NPC63279
Intermediate Similarity	0.7443	NPC476818
Intermediate Similarity	0.7441	NPC271862
Intermediate Similarity	0.7437	NPC314002
Intermediate Similarity	0.7429	NPC477065
Intermediate Similarity	0.7426	NPC138370
Intermediate Similarity	0.7423	NPC472123
Intermediate Similarity	0.7422	NPC28945
Intermediate Similarity	0.7421	NPC33949
Intermediate Similarity	0.7415	NPC167710
Intermediate Similarity	0.7415	NPC77555
Intermediate Similarity	0.7415	NPC156704
Intermediate Similarity	0.7411	NPC297642
Intermediate Similarity	0.7407	NPC92796

Drug Structure

NPD6838 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 11.3434 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 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 8.7453 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 2.6910 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 9.6113 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 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 6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 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 4.4152 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 4.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 2.6910 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 O 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 2.6831 1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 1 0 0 0 25 29 1 0 0 0 0 26 29 2 3 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 27 34 2 0 0 0 0 28 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007857
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.26
ALogP	-1.722
MLogP	3.66
XLogP	3.81
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	75.17
RO5 Violation	0