NPASS drugs

Drug Information

Drug ID:	NPD4779
Drug Name:
Molecular Formula:	C21H32N4O2S
Canonical SMILES:	CCn1cc2c3c1cccc3C1[C@@H](C2)N(C)C[C@H](C1)NS(=O)(=O)N(CC)CC
Standard InCHI:	InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18?,20+/m0/s1
Standard InCHIKey:	ARTRTLXKTHJPRW-LYNLNPNLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4779

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	608
0.1-0.2	4472
0.2-0.3	15905
0.3-0.4	5663
0.4-0.5	1771
0.5-0.6	1324
0.6-0.7	798
0.7-0.8	308
0.8-0.85	34
0.85-0.9	6
0.9-0.95	1
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	0.9103	NPC56765
High Similarity	0.8861	NPC206819
High Similarity	0.8861	NPC318065
High Similarity	0.8625	NPC41257
High Similarity	0.8616	NPC51054
High Similarity	0.858	NPC90723
High Similarity	0.8562	NPC286427
Intermediate Similarity	0.8485	NPC194411
Intermediate Similarity	0.8481	NPC33421
Intermediate Similarity	0.8457	NPC215584
Intermediate Similarity	0.8457	NPC44773
Intermediate Similarity	0.8343	NPC68354
Intermediate Similarity	0.8333	NPC37423
Intermediate Similarity	0.8333	NPC275305
Intermediate Similarity	0.8294	NPC215795
Intermediate Similarity	0.8294	NPC176199
Intermediate Similarity	0.825	NPC40070
Intermediate Similarity	0.8247	NPC251722
Intermediate Similarity	0.8247	NPC314102
Intermediate Similarity	0.8205	NPC469780
Intermediate Similarity	0.8205	NPC469768
Intermediate Similarity	0.8205	NPC469783
Intermediate Similarity	0.8205	NPC469761
Intermediate Similarity	0.8205	NPC469767
Intermediate Similarity	0.8205	NPC469779
Intermediate Similarity	0.8205	NPC469784
Intermediate Similarity	0.8194	NPC169433
Intermediate Similarity	0.8153	NPC469766
Intermediate Similarity	0.8148	NPC325903
Intermediate Similarity	0.8141	NPC73767
Intermediate Similarity	0.8079	NPC95783
Intermediate Similarity	0.8075	NPC321911
Intermediate Similarity	0.8025	NPC53947
Intermediate Similarity	0.8025	NPC110126
Intermediate Similarity	0.8013	NPC150259
Intermediate Similarity	0.8013	NPC84911
Intermediate Similarity	0.8012	NPC179787
Intermediate Similarity	0.8012	NPC469811
Intermediate Similarity	0.8012	NPC470111
Intermediate Similarity	0.8012	NPC201380
Intermediate Similarity	0.8	NPC201634
Intermediate Similarity	0.7987	NPC20144
Intermediate Similarity	0.7975	NPC470233
Intermediate Similarity	0.7974	NPC282398
Intermediate Similarity	0.7965	NPC280852
Intermediate Similarity	0.7952	NPC6436
Intermediate Similarity	0.7952	NPC475990
Intermediate Similarity	0.7952	NPC474880
Intermediate Similarity	0.7952	NPC221786
Intermediate Similarity	0.795	NPC63545
Intermediate Similarity	0.7949	NPC96102
Intermediate Similarity	0.7949	NPC261195
Intermediate Similarity	0.7949	NPC325252
Intermediate Similarity	0.7949	NPC29886
Intermediate Similarity	0.7914	NPC105818
Intermediate Similarity	0.7914	NPC24678
Intermediate Similarity	0.7911	NPC88097
Intermediate Similarity	0.7901	NPC21605
Intermediate Similarity	0.7898	NPC105127
Intermediate Similarity	0.7888	NPC314372
Intermediate Similarity	0.7885	NPC198988
Intermediate Similarity	0.7875	NPC190296
Intermediate Similarity	0.7857	NPC470203
Intermediate Similarity	0.784	NPC288838
Intermediate Similarity	0.7824	NPC160105
Intermediate Similarity	0.7818	NPC73952
Intermediate Similarity	0.7818	NPC259644
Intermediate Similarity	0.7818	NPC25008
Intermediate Similarity	0.7818	NPC200214
Intermediate Similarity	0.7818	NPC469763
Intermediate Similarity	0.7818	NPC469760
Intermediate Similarity	0.7818	NPC469765
Intermediate Similarity	0.7818	NPC469786
Intermediate Similarity	0.7812	NPC473868
Intermediate Similarity	0.7812	NPC63157
Intermediate Similarity	0.7811	NPC478182
Intermediate Similarity	0.7811	NPC317105
Intermediate Similarity	0.7798	NPC122141
Intermediate Similarity	0.7798	NPC229173
Intermediate Similarity	0.7798	NPC470204
Intermediate Similarity	0.7791	NPC477134
Intermediate Similarity	0.7791	NPC471957
Intermediate Similarity	0.7784	NPC216643
Intermediate Similarity	0.7784	NPC167635
Intermediate Similarity	0.7784	NPC193740
Intermediate Similarity	0.7784	NPC236711
Intermediate Similarity	0.7778	NPC201700
Intermediate Similarity	0.7771	NPC211572
Intermediate Similarity	0.7771	NPC476219
Intermediate Similarity	0.7771	NPC70922
Intermediate Similarity	0.7771	NPC80597
Intermediate Similarity	0.7771	NPC212376
Intermediate Similarity	0.7771	NPC75540
Intermediate Similarity	0.7751	NPC225018
Intermediate Similarity	0.775	NPC59084
Intermediate Similarity	0.775	NPC279081
Intermediate Similarity	0.773	NPC143872
Intermediate Similarity	0.7719	NPC474561
Intermediate Similarity	0.7719	NPC49954
Intermediate Similarity	0.7709	NPC94752
Intermediate Similarity	0.7706	NPC478184
Intermediate Similarity	0.7692	NPC82295
Intermediate Similarity	0.7688	NPC104483
Intermediate Similarity	0.7679	NPC469762
Intermediate Similarity	0.7679	NPC469897
Intermediate Similarity	0.7674	NPC63751
Intermediate Similarity	0.7669	NPC204141
Intermediate Similarity	0.7669	NPC159856
Intermediate Similarity	0.7665	NPC476297
Intermediate Similarity	0.7657	NPC474958
Intermediate Similarity	0.7644	NPC314603
Intermediate Similarity	0.764	NPC2949
Intermediate Similarity	0.764	NPC230002
Intermediate Similarity	0.7633	NPC293487
Intermediate Similarity	0.7633	NPC92796
Intermediate Similarity	0.7633	NPC135141
Intermediate Similarity	0.7632	NPC46358
Intermediate Similarity	0.7627	NPC300688
Intermediate Similarity	0.7619	NPC469785
Intermediate Similarity	0.7614	NPC151939
Intermediate Similarity	0.761	NPC218268
Intermediate Similarity	0.7602	NPC311276
Intermediate Similarity	0.76	NPC469938
Intermediate Similarity	0.7596	NPC316018
Intermediate Similarity	0.7596	NPC315617
Intermediate Similarity	0.7596	NPC314058
Intermediate Similarity	0.7596	NPC316359
Intermediate Similarity	0.7581	NPC265576
Intermediate Similarity	0.7578	NPC312092
Intermediate Similarity	0.7574	NPC129721
Intermediate Similarity	0.7561	NPC470440
Intermediate Similarity	0.7545	NPC470823
Intermediate Similarity	0.7545	NPC216713
Intermediate Similarity	0.7544	NPC282231
Intermediate Similarity	0.7542	NPC19679
Intermediate Similarity	0.7531	NPC115611
Intermediate Similarity	0.7529	NPC477591
Intermediate Similarity	0.7529	NPC474897
Intermediate Similarity	0.7529	NPC91895
Intermediate Similarity	0.7527	NPC229332
Intermediate Similarity	0.7515	NPC476464
Intermediate Similarity	0.7514	NPC478183
Intermediate Similarity	0.7514	NPC59269
Intermediate Similarity	0.75	NPC194640
Intermediate Similarity	0.75	NPC40779
Intermediate Similarity	0.75	NPC271797
Intermediate Similarity	0.75	NPC228835
Intermediate Similarity	0.75	NPC21174
Intermediate Similarity	0.7486	NPC82331
Intermediate Similarity	0.7485	NPC279918
Intermediate Similarity	0.7472	NPC213468
Intermediate Similarity	0.7472	NPC11126
Intermediate Similarity	0.7468	NPC475450
Intermediate Similarity	0.7468	NPC27740
Intermediate Similarity	0.7456	NPC34844
Intermediate Similarity	0.7455	NPC285731
Intermediate Similarity	0.7452	NPC475105
Intermediate Similarity	0.7452	NPC329896
Intermediate Similarity	0.7452	NPC475090
Intermediate Similarity	0.7442	NPC478185
Intermediate Similarity	0.7432	NPC213629
Intermediate Similarity	0.7429	NPC32534
Intermediate Similarity	0.7414	NPC56233
Intermediate Similarity	0.7412	NPC184476
Intermediate Similarity	0.7405	NPC22079
Intermediate Similarity	0.7405	NPC475428
Intermediate Similarity	0.7405	NPC47190
Intermediate Similarity	0.7401	NPC471579
Intermediate Similarity	0.7399	NPC472587
Intermediate Similarity	0.7396	NPC141926
Intermediate Similarity	0.7396	NPC475288
Intermediate Similarity	0.7389	NPC89490
Intermediate Similarity	0.7386	NPC182570
Intermediate Similarity	0.7386	NPC48564
Intermediate Similarity	0.7386	NPC265605
Intermediate Similarity	0.7384	NPC81229
Intermediate Similarity	0.7384	NPC255229
Intermediate Similarity	0.7365	NPC477974
Intermediate Similarity	0.7363	NPC308931
Intermediate Similarity	0.7363	NPC99939
Intermediate Similarity	0.7363	NPC15102
Intermediate Similarity	0.7362	NPC32002
Intermediate Similarity	0.7362	NPC315348
Intermediate Similarity	0.7362	NPC316811
Intermediate Similarity	0.7358	NPC179365
Intermediate Similarity	0.7356	NPC274229
Intermediate Similarity	0.7355	NPC122718
Intermediate Similarity	0.7349	NPC86288
Intermediate Similarity	0.7349	NPC469525
Intermediate Similarity	0.7348	NPC472110
Intermediate Similarity	0.7348	NPC472109
Intermediate Similarity	0.7345	NPC477611
Intermediate Similarity	0.7342	NPC473587
Intermediate Similarity	0.7333	NPC16659
Intermediate Similarity	0.7333	NPC477977
Intermediate Similarity	0.733	NPC280548
Intermediate Similarity	0.7322	NPC474707
Intermediate Similarity	0.7318	NPC248454
Intermediate Similarity	0.7314	NPC49217
Intermediate Similarity	0.7314	NPC54988

Drug Structure

NPD4779 OpenBabel08211705272D 29 32 0 0 1 0 0 0 0 0999 V2000 -6.2700 -4.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -3.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 -3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -3.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -0.8295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7126 -1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -1.6179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0780 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 -2.4063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1677 -2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -2.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -3.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 0.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 6 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 11 1 6 0 0 0 20 23 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 27 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	146782
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.22
ALogP	-0.3383
MLogP	3
XLogP	2.566
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	65.96
RO5 Violation	0