NPASS drugs

Drug Information

Drug ID:	NPD4637
Drug Name:
Molecular Formula:	C21H27N3
Canonical SMILES:	C[C@@H]1CN(CCCn2c3ccccc3c3c2cccc3)C[C@@H](N1)C
Standard InCHI:	InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+
Standard InCHIKey:	GUDVQJXODNJRIJ-CALCHBBNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4637

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	607
0.1-0.2	6292
0.2-0.3	14142
0.3-0.4	5431
0.4-0.5	1867
0.5-0.6	1317
0.6-0.7	799
0.7-0.8	334
0.8-0.85	69
0.85-0.9	28
0.9-0.95	4
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	0.9124	NPC325252
High Similarity	0.9103	NPC476219
High Similarity	0.9065	NPC88097
High Similarity	0.9051	NPC198988
High Similarity	0.8973	NPC476297
High Similarity	0.8936	NPC473868
High Similarity	0.8936	NPC63157
High Similarity	0.8873	NPC20144
High Similarity	0.8865	NPC115611
High Similarity	0.8865	NPC59084
High Similarity	0.8792	NPC475990
High Similarity	0.8792	NPC221786
High Similarity	0.8792	NPC474880
High Similarity	0.8767	NPC40070
High Similarity	0.8759	NPC21605
High Similarity	0.8732	NPC2949
High Similarity	0.8714	NPC218268
High Similarity	0.8649	NPC325903
High Similarity	0.8639	NPC33421
High Similarity	0.8621	NPC204141
High Similarity	0.8609	NPC229173
High Similarity	0.8571	NPC321911
High Similarity	0.8561	NPC475450
High Similarity	0.8543	NPC56765
High Similarity	0.8531	NPC110126
High Similarity	0.8531	NPC73767
High Similarity	0.8531	NPC104483
High Similarity	0.8521	NPC251722
High Similarity	0.8521	NPC314102
High Similarity	0.8503	NPC201380
High Similarity	0.8503	NPC179787
High Similarity	0.8503	NPC469811
Intermediate Similarity	0.8493	NPC470440
Intermediate Similarity	0.8489	NPC22079
Intermediate Similarity	0.8472	NPC469784
Intermediate Similarity	0.8472	NPC469779
Intermediate Similarity	0.8472	NPC469780
Intermediate Similarity	0.8472	NPC469767
Intermediate Similarity	0.8472	NPC469783
Intermediate Similarity	0.8472	NPC469768
Intermediate Similarity	0.8472	NPC469761
Intermediate Similarity	0.8472	NPC284635
Intermediate Similarity	0.8467	NPC250361
Intermediate Similarity	0.8435	NPC63545
Intermediate Similarity	0.8417	NPC473587
Intermediate Similarity	0.8414	NPC469766
Intermediate Similarity	0.8392	NPC105127
Intermediate Similarity	0.8392	NPC84911
Intermediate Similarity	0.8389	NPC53947
Intermediate Similarity	0.8377	NPC317105
Intermediate Similarity	0.8369	NPC473930
Intermediate Similarity	0.8357	NPC475428
Intermediate Similarity	0.8345	NPC473762
Intermediate Similarity	0.8333	NPC470233
Intermediate Similarity	0.8323	NPC195507
Intermediate Similarity	0.8323	NPC2165
Intermediate Similarity	0.8322	NPC261195
Intermediate Similarity	0.8322	NPC29886
Intermediate Similarity	0.8322	NPC96102
Intermediate Similarity	0.8311	NPC288838
Intermediate Similarity	0.8301	NPC318065
Intermediate Similarity	0.8301	NPC206819
Intermediate Similarity	0.8298	NPC179365
Intermediate Similarity	0.8284	NPC162689
Intermediate Similarity	0.8284	NPC54102
Intermediate Similarity	0.828	NPC474897
Intermediate Similarity	0.8264	NPC150259
Intermediate Similarity	0.8258	NPC271797
Intermediate Similarity	0.8258	NPC21174
Intermediate Similarity	0.8209	NPC81561
Intermediate Similarity	0.8194	NPC470203
Intermediate Similarity	0.8188	NPC122718
Intermediate Similarity	0.8187	NPC280852
Intermediate Similarity	0.8182	NPC41257
Intermediate Similarity	0.8175	NPC41174
Intermediate Similarity	0.8134	NPC148140
Intermediate Similarity	0.8133	NPC470111
Intermediate Similarity	0.8129	NPC255229
Intermediate Similarity	0.8129	NPC122141
Intermediate Similarity	0.8129	NPC44773
Intermediate Similarity	0.8129	NPC215584
Intermediate Similarity	0.8129	NPC81229
Intermediate Similarity	0.8129	NPC470204
Intermediate Similarity	0.8121	NPC314372
Intermediate Similarity	0.8117	NPC216643
Intermediate Similarity	0.8117	NPC286427
Intermediate Similarity	0.8117	NPC236711
Intermediate Similarity	0.8108	NPC190296
Intermediate Similarity	0.8095	NPC279081
Intermediate Similarity	0.8075	NPC474958
Intermediate Similarity	0.8042	NPC82295
Intermediate Similarity	0.8027	NPC312092
Intermediate Similarity	0.8026	NPC24678
Intermediate Similarity	0.8026	NPC105818
Intermediate Similarity	0.8025	NPC478182
Intermediate Similarity	0.8025	NPC90723
Intermediate Similarity	0.8025	NPC478184
Intermediate Similarity	0.8014	NPC125746
Intermediate Similarity	0.8	NPC82331
Intermediate Similarity	0.8	NPC476566
Intermediate Similarity	0.8	NPC469525
Intermediate Similarity	0.7987	NPC317430
Intermediate Similarity	0.7973	NPC230002
Intermediate Similarity	0.7962	NPC225018
Intermediate Similarity	0.7962	NPC194881
Intermediate Similarity	0.7961	NPC2272
Intermediate Similarity	0.7961	NPC37548
Intermediate Similarity	0.795	NPC472123
Intermediate Similarity	0.795	NPC161861
Intermediate Similarity	0.7949	NPC135141
Intermediate Similarity	0.7949	NPC92796
Intermediate Similarity	0.7947	NPC143872
Intermediate Similarity	0.7947	NPC478186
Intermediate Similarity	0.7939	NPC472109
Intermediate Similarity	0.7939	NPC472110
Intermediate Similarity	0.7937	NPC194411
Intermediate Similarity	0.7935	NPC476464
Intermediate Similarity	0.7929	NPC27740
Intermediate Similarity	0.7922	NPC469760
Intermediate Similarity	0.7922	NPC469786
Intermediate Similarity	0.7922	NPC73952
Intermediate Similarity	0.7922	NPC200214
Intermediate Similarity	0.7922	NPC469763
Intermediate Similarity	0.7922	NPC469765
Intermediate Similarity	0.7922	NPC25008
Intermediate Similarity	0.7922	NPC259644
Intermediate Similarity	0.7911	NPC247987
Intermediate Similarity	0.7901	NPC329688
Intermediate Similarity	0.7901	NPC189812
Intermediate Similarity	0.7899	NPC215519
Intermediate Similarity	0.7895	NPC471957
Intermediate Similarity	0.7895	NPC477134
Intermediate Similarity	0.7892	NPC472294
Intermediate Similarity	0.7881	NPC159856
Intermediate Similarity	0.7875	NPC63751
Intermediate Similarity	0.7871	NPC75540
Intermediate Similarity	0.7871	NPC212376
Intermediate Similarity	0.7871	NPC70922
Intermediate Similarity	0.7871	NPC211572
Intermediate Similarity	0.7871	NPC80597
Intermediate Similarity	0.7857	NPC46358
Intermediate Similarity	0.7844	NPC133003
Intermediate Similarity	0.7838	NPC169433
Intermediate Similarity	0.7834	NPC293487
Intermediate Similarity	0.7834	NPC6436
Intermediate Similarity	0.7834	NPC477591
Intermediate Similarity	0.7831	NPC470205
Intermediate Similarity	0.7821	NPC51054
Intermediate Similarity	0.7815	NPC242556
Intermediate Similarity	0.7791	NPC275305
Intermediate Similarity	0.7791	NPC37423
Intermediate Similarity	0.7756	NPC34844
Intermediate Similarity	0.7756	NPC38736
Intermediate Similarity	0.7756	NPC470507
Intermediate Similarity	0.775	NPC274229
Intermediate Similarity	0.7746	NPC245244
Intermediate Similarity	0.7746	NPC146373
Intermediate Similarity	0.7746	NPC166424
Intermediate Similarity	0.7742	NPC470823
Intermediate Similarity	0.7727	NPC187951
Intermediate Similarity	0.7714	NPC182570
Intermediate Similarity	0.7714	NPC48564
Intermediate Similarity	0.7714	NPC265605
Intermediate Similarity	0.7707	NPC469785
Intermediate Similarity	0.7707	NPC285469
Intermediate Similarity	0.7702	NPC474561
Intermediate Similarity	0.7702	NPC49954
Intermediate Similarity	0.7702	NPC478183
Intermediate Similarity	0.7697	NPC68354
Intermediate Similarity	0.7692	NPC141926
Intermediate Similarity	0.7692	NPC135601
Intermediate Similarity	0.7692	NPC17273
Intermediate Similarity	0.7692	NPC141612
Intermediate Similarity	0.7692	NPC281094
Intermediate Similarity	0.7683	NPC471579
Intermediate Similarity	0.7677	NPC148592
Intermediate Similarity	0.7661	NPC231536
Intermediate Similarity	0.7658	NPC129721
Intermediate Similarity	0.7658	NPC469762
Intermediate Similarity	0.7651	NPC215795
Intermediate Similarity	0.7651	NPC176199
Intermediate Similarity	0.7643	NPC475915
Intermediate Similarity	0.7636	NPC472122
Intermediate Similarity	0.7636	NPC24594
Intermediate Similarity	0.7633	NPC15102
Intermediate Similarity	0.7633	NPC99939
Intermediate Similarity	0.7633	NPC308931
Intermediate Similarity	0.7628	NPC216713
Intermediate Similarity	0.7625	NPC478185
Intermediate Similarity	0.7625	NPC282231
Intermediate Similarity	0.7622	NPC477611
Intermediate Similarity	0.7619	NPC139291
Intermediate Similarity	0.7619	NPC472108
Intermediate Similarity	0.7616	NPC238499
Intermediate Similarity	0.7613	NPC124005
Intermediate Similarity	0.7607	NPC91895
Intermediate Similarity	0.7607	NPC97343
Intermediate Similarity	0.7605	NPC314919
Intermediate Similarity	0.7603	NPC282398
Intermediate Similarity	0.7593	NPC56233

Drug Structure

NPD4637 OpenBabel08211705262D 25 28 0 0 1 0 0 0 0 0999 V2000 5.8787 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 0.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4045 -1.0972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6882 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -0.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 0.2680 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 6.0828 -0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 23 1 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 17 1 0 0 0 0 15 23 1 0 0 0 0 16 1 1 6 0 0 0 16 22 1 0 0 0 0 17 2 1 6 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000097
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53389
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.22
ALogP	-0.6338
MLogP	3.44
XLogP	4.852
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	20.2
RO5 Violation	0