NPASS drugs

Drug Information

Drug ID:	NPD2430
Drug Name:	Nerispirdine
Molecular Formula:	C17H18FN3
Canonical SMILES:	CCCN(n1cc(c2c1cccc2)C)c1ccncc1F
Standard InCHI:	InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3
Standard InCHIKey:	BTDHTARYCBHHPJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2430

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	780
0.1-0.2	8663
0.2-0.3	13932
0.3-0.4	4015
0.4-0.5	1339
0.5-0.6	1203
0.6-0.7	691
0.7-0.8	231
0.8-0.85	32
0.85-0.9	4
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	0.8611	NPC314102
High Similarity	0.8611	NPC251722
High Similarity	0.86	NPC40070
High Similarity	0.8543	NPC470233
Intermediate Similarity	0.8483	NPC150259
Intermediate Similarity	0.8467	NPC470111
Intermediate Similarity	0.8345	NPC46358
Intermediate Similarity	0.8344	NPC179787
Intermediate Similarity	0.8344	NPC201380
Intermediate Similarity	0.8323	NPC471579
Intermediate Similarity	0.8311	NPC469783
Intermediate Similarity	0.8311	NPC469780
Intermediate Similarity	0.8311	NPC469784
Intermediate Similarity	0.8311	NPC469779
Intermediate Similarity	0.8311	NPC469761
Intermediate Similarity	0.8311	NPC469767
Intermediate Similarity	0.8311	NPC469768
Intermediate Similarity	0.8289	NPC321911
Intermediate Similarity	0.8278	NPC63545
Intermediate Similarity	0.8255	NPC469766
Intermediate Similarity	0.8243	NPC73767
Intermediate Similarity	0.8243	NPC110126
Intermediate Similarity	0.8235	NPC53947
Intermediate Similarity	0.8231	NPC84911
Intermediate Similarity	0.8231	NPC105127
Intermediate Similarity	0.8224	NPC469811
Intermediate Similarity	0.8212	NPC86288
Intermediate Similarity	0.8163	NPC29886
Intermediate Similarity	0.8163	NPC261195
Intermediate Similarity	0.8163	NPC96102
Intermediate Similarity	0.8158	NPC288838
Intermediate Similarity	0.8129	NPC325903
Intermediate Similarity	0.8113	NPC317105
Intermediate Similarity	0.8054	NPC169433
Intermediate Similarity	0.8	NPC478182
Intermediate Similarity	0.8	NPC104483
Intermediate Similarity	0.7987	NPC215584
Intermediate Similarity	0.7987	NPC44773
Intermediate Similarity	0.7986	NPC91958
Intermediate Similarity	0.7975	NPC236711
Intermediate Similarity	0.7974	NPC314372
Intermediate Similarity	0.7974	NPC285731
Intermediate Similarity	0.7961	NPC190296
Intermediate Similarity	0.7961	NPC20144
Intermediate Similarity	0.7947	NPC59084
Intermediate Similarity	0.7947	NPC279081
Intermediate Similarity	0.7943	NPC265605
Intermediate Similarity	0.7943	NPC182570
Intermediate Similarity	0.7943	NPC48564
Intermediate Similarity	0.7937	NPC470203
Intermediate Similarity	0.7937	NPC478185
Intermediate Similarity	0.7925	NPC56765
Intermediate Similarity	0.7925	NPC477591
Intermediate Similarity	0.7914	NPC81561
Intermediate Similarity	0.7898	NPC138842
Intermediate Similarity	0.7895	NPC63157
Intermediate Similarity	0.7895	NPC473868
Intermediate Similarity	0.7891	NPC82295
Intermediate Similarity	0.7885	NPC24678
Intermediate Similarity	0.7885	NPC105818
Intermediate Similarity	0.7875	NPC470204
Intermediate Similarity	0.7862	NPC216643
Intermediate Similarity	0.7862	NPC129721
Intermediate Similarity	0.7852	NPC198988
Intermediate Similarity	0.7842	NPC148140
Intermediate Similarity	0.7829	NPC115611
Intermediate Similarity	0.7829	NPC230002
Intermediate Similarity	0.7829	NPC2949
Intermediate Similarity	0.7812	NPC135141
Intermediate Similarity	0.7812	NPC293487
Intermediate Similarity	0.7812	NPC92796
Intermediate Similarity	0.7806	NPC143872
Intermediate Similarity	0.78	NPC325252
Intermediate Similarity	0.7799	NPC476464
Intermediate Similarity	0.7799	NPC51054
Intermediate Similarity	0.7785	NPC469765
Intermediate Similarity	0.7785	NPC469760
Intermediate Similarity	0.7785	NPC259644
Intermediate Similarity	0.7785	NPC469786
Intermediate Similarity	0.7785	NPC73952
Intermediate Similarity	0.7785	NPC469763
Intermediate Similarity	0.7785	NPC25008
Intermediate Similarity	0.7778	NPC90723
Intermediate Similarity	0.7778	NPC478184
Intermediate Similarity	0.7764	NPC122141
Intermediate Similarity	0.7763	NPC32002
Intermediate Similarity	0.7763	NPC316811
Intermediate Similarity	0.7763	NPC315348
Intermediate Similarity	0.7758	NPC82331
Intermediate Similarity	0.7756	NPC471957
Intermediate Similarity	0.775	NPC286427
Intermediate Similarity	0.7742	NPC159856
Intermediate Similarity	0.7736	NPC70922
Intermediate Similarity	0.7736	NPC75540
Intermediate Similarity	0.7736	NPC80597
Intermediate Similarity	0.7736	NPC476219
Intermediate Similarity	0.7736	NPC211572
Intermediate Similarity	0.7736	NPC476297
Intermediate Similarity	0.7736	NPC212376
Intermediate Similarity	0.773	NPC54102
Intermediate Similarity	0.773	NPC143603
Intermediate Similarity	0.773	NPC162689
Intermediate Similarity	0.7725	NPC474958
Intermediate Similarity	0.7716	NPC225018
Intermediate Similarity	0.7703	NPC22079
Intermediate Similarity	0.7703	NPC282398
Intermediate Similarity	0.7702	NPC206819
Intermediate Similarity	0.7702	NPC41257
Intermediate Similarity	0.7702	NPC318065
Intermediate Similarity	0.7683	NPC478183
Intermediate Similarity	0.7673	NPC200214
Intermediate Similarity	0.766	NPC297486
Intermediate Similarity	0.766	NPC471402
Intermediate Similarity	0.766	NPC240136
Intermediate Similarity	0.7655	NPC122718
Intermediate Similarity	0.7655	NPC27740
Intermediate Similarity	0.7655	NPC476322
Intermediate Similarity	0.7651	NPC475450
Intermediate Similarity	0.7647	NPC88097
Intermediate Similarity	0.7643	NPC21605
Intermediate Similarity	0.7622	NPC274229
Intermediate Similarity	0.7622	NPC215519
Intermediate Similarity	0.7619	NPC280852
Intermediate Similarity	0.761	NPC470823
Intermediate Similarity	0.7597	NPC284635
Intermediate Similarity	0.759	NPC91895
Intermediate Similarity	0.7586	NPC290094
Intermediate Similarity	0.7584	NPC69914
Intermediate Similarity	0.7578	NPC469785
Intermediate Similarity	0.7576	NPC56233
Intermediate Similarity	0.7562	NPC141926
Intermediate Similarity	0.7551	NPC250361
Intermediate Similarity	0.7545	NPC201634
Intermediate Similarity	0.7533	NPC256893
Intermediate Similarity	0.7531	NPC469762
Intermediate Similarity	0.7517	NPC476131
Intermediate Similarity	0.7517	NPC473587
Intermediate Similarity	0.7516	NPC34844
Intermediate Similarity	0.75	NPC477611
Intermediate Similarity	0.75	NPC216713
Intermediate Similarity	0.7485	NPC97343
Intermediate Similarity	0.7485	NPC32534
Intermediate Similarity	0.7483	NPC146373
Intermediate Similarity	0.7483	NPC245244
Intermediate Similarity	0.7483	NPC166424
Intermediate Similarity	0.7471	NPC157583
Intermediate Similarity	0.747	NPC474561
Intermediate Similarity	0.747	NPC49954
Intermediate Similarity	0.7467	NPC475428
Intermediate Similarity	0.7465	NPC476566
Intermediate Similarity	0.7456	NPC297034
Intermediate Similarity	0.7455	NPC311276
Intermediate Similarity	0.7451	NPC218268
Intermediate Similarity	0.745	NPC473762
Intermediate Similarity	0.7438	NPC33421
Intermediate Similarity	0.7432	NPC169625
Intermediate Similarity	0.7432	NPC202957
Intermediate Similarity	0.7425	NPC63751
Intermediate Similarity	0.7423	NPC316910
Intermediate Similarity	0.7417	NPC179365
Intermediate Similarity	0.7417	NPC101165
Intermediate Similarity	0.741	NPC27802
Intermediate Similarity	0.7405	NPC470440
Intermediate Similarity	0.7405	NPC204141
Intermediate Similarity	0.7397	NPC41174
Intermediate Similarity	0.7397	NPC329825
Intermediate Similarity	0.7394	NPC282231
Intermediate Similarity	0.7381	NPC194411
Intermediate Similarity	0.7368	NPC473930
Intermediate Similarity	0.7365	NPC160105
Intermediate Similarity	0.7349	NPC194640
Intermediate Similarity	0.7349	NPC40779
Intermediate Similarity	0.7341	NPC307191
Intermediate Similarity	0.7333	NPC279918
Intermediate Similarity	0.7333	NPC229173
Intermediate Similarity	0.7333	NPC89490
Intermediate Similarity	0.7326	NPC12649
Intermediate Similarity	0.7321	NPC201700
Intermediate Similarity	0.7305	NPC195507
Intermediate Similarity	0.7305	NPC2165
Intermediate Similarity	0.729	NPC125746
Intermediate Similarity	0.7285	NPC475105
Intermediate Similarity	0.7285	NPC329896
Intermediate Similarity	0.7285	NPC475090
Intermediate Similarity	0.7283	NPC314919
Intermediate Similarity	0.7273	NPC474880
Intermediate Similarity	0.7273	NPC221786
Intermediate Similarity	0.7273	NPC475990
Intermediate Similarity	0.7267	NPC471311
Intermediate Similarity	0.7267	NPC59269
Intermediate Similarity	0.7267	NPC471313
Intermediate Similarity	0.7257	NPC108011
Intermediate Similarity	0.7251	NPC317054
Intermediate Similarity	0.7251	NPC275305
Intermediate Similarity	0.7251	NPC37423
Intermediate Similarity	0.725	NPC316069
Intermediate Similarity	0.725	NPC478186
Intermediate Similarity	0.7247	NPC231536
Intermediate Similarity	0.7241	NPC233936
Intermediate Similarity	0.7241	NPC191415

Drug Structure

NPD2430 OpenBabel08211702172D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -3.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 3 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 19 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000580; DCL000837
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081185
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.15
ALogP	0.923
MLogP	2.89
XLogP	3.808
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	21.06
RO5 Violation	0