NPASS drugs

Drug Information

Drug ID:	NPD3717
Drug Name:	pentisomide
Molecular Formula:	C19H33N3O
Canonical SMILES:	CC(CC(c1ccccn1)(C(=N)O)CCN(C(C)C)C(C)C)C
Standard InCHI:	InChI=1S/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)
Standard InCHIKey:	ZZOZYGHXNQPIPS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3717

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	235
0.1-0.2	1720
0.2-0.3	12378
0.3-0.4	11199
0.4-0.5	2569
0.5-0.6	1536
0.6-0.7	1013
0.7-0.8	225
0.8-0.85	13
0.85-0.9	2
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	0.854	NPC471313
High Similarity	0.854	NPC471311
Intermediate Similarity	0.8298	NPC324611
Intermediate Similarity	0.8117	NPC129721
Intermediate Similarity	0.8039	NPC73952
Intermediate Similarity	0.8039	NPC469786
Intermediate Similarity	0.8039	NPC469763
Intermediate Similarity	0.8039	NPC259644
Intermediate Similarity	0.8039	NPC469765
Intermediate Similarity	0.8039	NPC469760
Intermediate Similarity	0.8039	NPC25008
Intermediate Similarity	0.8028	NPC475105
Intermediate Similarity	0.8028	NPC329896
Intermediate Similarity	0.8028	NPC475090
Intermediate Similarity	0.8014	NPC471312
Intermediate Similarity	0.7987	NPC211572
Intermediate Similarity	0.7987	NPC80597
Intermediate Similarity	0.7987	NPC75540
Intermediate Similarity	0.7987	NPC212376
Intermediate Similarity	0.7987	NPC70922
Intermediate Similarity	0.7986	NPC290094
Intermediate Similarity	0.7958	NPC89490
Intermediate Similarity	0.7925	NPC98187
Intermediate Similarity	0.7911	NPC469813
Intermediate Similarity	0.7911	NPC476446
Intermediate Similarity	0.7911	NPC78375
Intermediate Similarity	0.7887	NPC278451
Intermediate Similarity	0.7821	NPC469785
Intermediate Similarity	0.7817	NPC202957
Intermediate Similarity	0.7817	NPC169625
Intermediate Similarity	0.7812	NPC160105
Intermediate Similarity	0.781	NPC471402
Intermediate Similarity	0.781	NPC240136
Intermediate Similarity	0.781	NPC297486
Intermediate Similarity	0.7799	NPC311276
Intermediate Similarity	0.7793	NPC256893
Intermediate Similarity	0.7793	NPC471322
Intermediate Similarity	0.7785	NPC131718
Intermediate Similarity	0.7771	NPC469762
Intermediate Similarity	0.7764	NPC201700
Intermediate Similarity	0.7762	NPC306397
Intermediate Similarity	0.7762	NPC212125
Intermediate Similarity	0.7744	NPC150048
Intermediate Similarity	0.7744	NPC203754
Intermediate Similarity	0.7736	NPC124542
Intermediate Similarity	0.7736	NPC59779
Intermediate Similarity	0.7736	NPC471177
Intermediate Similarity	0.773	NPC314603
Intermediate Similarity	0.7724	NPC315320
Intermediate Similarity	0.7714	NPC182570
Intermediate Similarity	0.7714	NPC48564
Intermediate Similarity	0.7714	NPC265605
Intermediate Similarity	0.7702	NPC474561
Intermediate Similarity	0.7702	NPC49954
Intermediate Similarity	0.7697	NPC471323
Intermediate Similarity	0.7647	NPC314372
Intermediate Similarity	0.7622	NPC146373
Intermediate Similarity	0.7622	NPC477976
Intermediate Similarity	0.7622	NPC245244
Intermediate Similarity	0.7622	NPC166424
Intermediate Similarity	0.761	NPC230869
Intermediate Similarity	0.7584	NPC328029
Intermediate Similarity	0.7578	NPC102423
Intermediate Similarity	0.7564	NPC105818
Intermediate Similarity	0.7564	NPC24678
Intermediate Similarity	0.7558	NPC95783
Intermediate Similarity	0.7552	NPC27740
Intermediate Similarity	0.7552	NPC476322
Intermediate Similarity	0.755	NPC315348
Intermediate Similarity	0.755	NPC316811
Intermediate Similarity	0.755	NPC32002
Intermediate Similarity	0.7535	NPC329825
Intermediate Similarity	0.7533	NPC251722
Intermediate Similarity	0.7533	NPC314102
Intermediate Similarity	0.7531	NPC471178
Intermediate Similarity	0.7516	NPC282231
Intermediate Similarity	0.7516	NPC190296
Intermediate Similarity	0.7515	NPC313791
Intermediate Similarity	0.75	NPC194411
Intermediate Similarity	0.75	NPC322488
Intermediate Similarity	0.7485	NPC151939
Intermediate Similarity	0.7471	NPC472294
Intermediate Similarity	0.747	NPC469938
Intermediate Similarity	0.7469	NPC194640
Intermediate Similarity	0.7469	NPC40779
Intermediate Similarity	0.7469	NPC474217
Intermediate Similarity	0.7463	NPC231655
Intermediate Similarity	0.7453	NPC279918
Intermediate Similarity	0.744	NPC141377
Intermediate Similarity	0.744	NPC248462
Intermediate Similarity	0.7439	NPC63751
Intermediate Similarity	0.7439	NPC317430
Intermediate Similarity	0.7426	NPC27802
Intermediate Similarity	0.7423	NPC477975
Intermediate Similarity	0.7407	NPC71079
Intermediate Similarity	0.7399	NPC173028
Intermediate Similarity	0.7399	NPC65215
Intermediate Similarity	0.7397	NPC165370
Intermediate Similarity	0.7396	NPC300688
Intermediate Similarity	0.7391	NPC84508
Intermediate Similarity	0.7386	NPC469779
Intermediate Similarity	0.7386	NPC469780
Intermediate Similarity	0.7386	NPC469761
Intermediate Similarity	0.7386	NPC469783
Intermediate Similarity	0.7386	NPC469768
Intermediate Similarity	0.7386	NPC469784
Intermediate Similarity	0.7386	NPC469767
Intermediate Similarity	0.7376	NPC91958
Intermediate Similarity	0.7365	NPC275305
Intermediate Similarity	0.7365	NPC37423
Intermediate Similarity	0.7365	NPC69914
Intermediate Similarity	0.7362	NPC473057
Intermediate Similarity	0.7361	NPC46358
Intermediate Similarity	0.7353	NPC233936
Intermediate Similarity	0.7351	NPC29702
Intermediate Similarity	0.7346	NPC25899
Intermediate Similarity	0.7341	NPC204565
Intermediate Similarity	0.7338	NPC469766
Intermediate Similarity	0.7337	NPC213468
Intermediate Similarity	0.7325	NPC477974
Intermediate Similarity	0.732	NPC73767
Intermediate Similarity	0.731	NPC19679
Intermediate Similarity	0.7308	NPC159856
Intermediate Similarity	0.7303	NPC150259
Intermediate Similarity	0.7303	NPC65408
Intermediate Similarity	0.7297	NPC476131
Intermediate Similarity	0.7296	NPC470233
Intermediate Similarity	0.7283	NPC94752
Intermediate Similarity	0.7283	NPC474707
Intermediate Similarity	0.7278	NPC64436
Intermediate Similarity	0.7278	NPC68354
Intermediate Similarity	0.7273	NPC127730
Intermediate Similarity	0.7273	NPC41717
Intermediate Similarity	0.7273	NPC278366
Intermediate Similarity	0.7273	NPC108469
Intermediate Similarity	0.7273	NPC54988
Intermediate Similarity	0.7267	NPC285469
Intermediate Similarity	0.7263	NPC265576
Intermediate Similarity	0.7248	NPC282398
Intermediate Similarity	0.7246	NPC158129
Intermediate Similarity	0.7241	NPC317030
Intermediate Similarity	0.7239	NPC81229
Intermediate Similarity	0.7239	NPC255229
Intermediate Similarity	0.7234	NPC476566
Intermediate Similarity	0.7232	NPC474177
Intermediate Similarity	0.7225	NPC15102
Intermediate Similarity	0.7225	NPC62510
Intermediate Similarity	0.7215	NPC471957
Intermediate Similarity	0.7215	NPC470111
Intermediate Similarity	0.7212	NPC85918
Intermediate Similarity	0.7209	NPC48938
Intermediate Similarity	0.7208	NPC110126
Intermediate Similarity	0.7208	NPC104483
Intermediate Similarity	0.7206	NPC76540
Intermediate Similarity	0.7202	NPC472123
Intermediate Similarity	0.72	NPC213629
Intermediate Similarity	0.7195	NPC48192
Intermediate Similarity	0.7191	NPC133366
Intermediate Similarity	0.7191	NPC157828
Intermediate Similarity	0.7191	NPC195239
Intermediate Similarity	0.719	NPC84911
Intermediate Similarity	0.7184	NPC171171
Intermediate Similarity	0.7178	NPC56765
Intermediate Similarity	0.7176	NPC59269
Intermediate Similarity	0.7176	NPC248454
Intermediate Similarity	0.716	NPC329688
Intermediate Similarity	0.716	NPC189812
Intermediate Similarity	0.7152	NPC476118
Intermediate Similarity	0.7152	NPC97367
Intermediate Similarity	0.7151	NPC11445
Intermediate Similarity	0.7135	NPC215795
Intermediate Similarity	0.7135	NPC133261
Intermediate Similarity	0.7135	NPC176199
Intermediate Similarity	0.7133	NPC143603
Intermediate Similarity	0.7126	NPC188387
Intermediate Similarity	0.7126	NPC163421
Intermediate Similarity	0.7125	NPC40070
Intermediate Similarity	0.7124	NPC96102
Intermediate Similarity	0.7124	NPC261195
Intermediate Similarity	0.7124	NPC29886
Intermediate Similarity	0.7119	NPC117244
Intermediate Similarity	0.7119	NPC473763
Intermediate Similarity	0.7118	NPC134586
Intermediate Similarity	0.7118	NPC267885
Intermediate Similarity	0.7099	NPC207726
Intermediate Similarity	0.7093	NPC471997
Intermediate Similarity	0.7091	NPC16667
Intermediate Similarity	0.7086	NPC101165
Intermediate Similarity	0.7078	NPC105127
Intermediate Similarity	0.7076	NPC211997
Intermediate Similarity	0.7076	NPC111275
Intermediate Similarity	0.7076	NPC326575
Intermediate Similarity	0.7073	NPC92796
Intermediate Similarity	0.7073	NPC135141
Intermediate Similarity	0.7073	NPC41257
Intermediate Similarity	0.7073	NPC67056
Intermediate Similarity	0.707	NPC20144
Intermediate Similarity	0.7069	NPC228835
Intermediate Similarity	0.7069	NPC204717
Intermediate Similarity	0.7063	NPC37548

Drug Structure

NPD3717 OpenBabel08211703112D 25 25 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.0981 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 0.8660 -1.5000 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 -0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -0.2321 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 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3660 2.3660 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 -1.6340 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 22 1 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 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010685
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.26
ALogP	0.8275
MLogP	3.11
XLogP	5.114
HDA	4
HBD	2
Rotatable Bonds	16
TPSA	60.21
RO5 Violation	1