NPASS drugs

Drug Information

Drug ID:	NPD5629
Drug Name:	NC-1006
Molecular Formula:	C23H28N2
Canonical SMILES:	c1ccc(cc1)N(C1Cc2c(C1)cccc2)CC1CC2CCN1CC2
Standard InCHI:	InChI=1S/C23H28N2/c1-2-8-21(9-3-1)25(17-23-14-18-10-12-24(23)13-11-18)22-15-19-6-4-5-7-20(19)16-22/h1-9,18,22-23H,10-17H2
Standard InCHIKey:	CCNQXHOBTODPTI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5629

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	487
0.1-0.2	2750
0.2-0.3	11213
0.3-0.4	11345
0.4-0.5	3663
0.5-0.6	1185
0.6-0.7	226
0.7-0.8	19
0.8-0.85	0
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	0.8879	NPC475915
High Similarity	0.8519	NPC291610
Intermediate Similarity	0.7685	NPC470926
Intermediate Similarity	0.7623	NPC192209
Intermediate Similarity	0.75	NPC252794
Intermediate Similarity	0.7438	NPC296163
Intermediate Similarity	0.7373	NPC79618
Intermediate Similarity	0.7373	NPC434
Intermediate Similarity	0.7339	NPC313449
Intermediate Similarity	0.7328	NPC473417
Intermediate Similarity	0.7321	NPC329430
Intermediate Similarity	0.7295	NPC187036
Intermediate Similarity	0.728	NPC264580
Intermediate Similarity	0.7258	NPC313673
Intermediate Similarity	0.7241	NPC239854
Intermediate Similarity	0.7203	NPC474695
Intermediate Similarity	0.7177	NPC288232
Intermediate Similarity	0.7167	NPC302790
Intermediate Similarity	0.7103	NPC104070
Intermediate Similarity	0.7042	NPC469735
Intermediate Similarity	0.7021	NPC20144
Remote Similarity	0.6963	NPC53044
Remote Similarity	0.6944	NPC109787
Remote Similarity	0.694	NPC9856
Remote Similarity	0.6929	NPC88097
Remote Similarity	0.6917	NPC476950
Remote Similarity	0.6884	NPC471123
Remote Similarity	0.6871	NPC478076
Remote Similarity	0.6857	NPC130251
Remote Similarity	0.6849	NPC206592
Remote Similarity	0.6842	NPC108800
Remote Similarity	0.6814	NPC191444
Remote Similarity	0.6809	NPC22082
Remote Similarity	0.6809	NPC186284
Remote Similarity	0.6791	NPC145754
Remote Similarity	0.6791	NPC478079
Remote Similarity	0.6759	NPC469740
Remote Similarity	0.6757	NPC258046
Remote Similarity	0.6739	NPC313352
Remote Similarity	0.6735	NPC66936
Remote Similarity	0.6726	NPC176858
Remote Similarity	0.6723	NPC474582
Remote Similarity	0.6718	NPC314192
Remote Similarity	0.6692	NPC226143
Remote Similarity	0.669	NPC86288
Remote Similarity	0.6689	NPC221786
Remote Similarity	0.6689	NPC475990
Remote Similarity	0.6689	NPC474880
Remote Similarity	0.6667	NPC229477
Remote Similarity	0.6645	NPC229173
Remote Similarity	0.6638	NPC322040
Remote Similarity	0.6622	NPC33421
Remote Similarity	0.6622	NPC40070
Remote Similarity	0.6613	NPC164802
Remote Similarity	0.6599	NPC21605
Remote Similarity	0.6591	NPC257490
Remote Similarity	0.6577	NPC169016
Remote Similarity	0.6575	NPC264589
Remote Similarity	0.6573	NPC301760
Remote Similarity	0.6552	NPC311330
Remote Similarity	0.6549	NPC314102
Remote Similarity	0.6549	NPC251722
Remote Similarity	0.6549	NPC469560
Remote Similarity	0.6531	NPC212799
Remote Similarity	0.6525	NPC198988
Remote Similarity	0.6519	NPC476322
Remote Similarity	0.6513	NPC222029
Remote Similarity	0.6497	NPC474897
Remote Similarity	0.6494	NPC469741
Remote Similarity	0.6493	NPC329825
Remote Similarity	0.6486	NPC119677
Remote Similarity	0.6483	NPC63157
Remote Similarity	0.6483	NPC473868
Remote Similarity	0.6483	NPC469537
Remote Similarity	0.6479	NPC325252
Remote Similarity	0.6475	NPC282398
Remote Similarity	0.6449	NPC271642
Remote Similarity	0.6444	NPC192533
Remote Similarity	0.6439	NPC177684
Remote Similarity	0.6439	NPC162689
Remote Similarity	0.6439	NPC143603
Remote Similarity	0.6439	NPC291962
Remote Similarity	0.6439	NPC54102
Remote Similarity	0.6429	NPC255229
Remote Similarity	0.6429	NPC81229
Remote Similarity	0.6424	NPC138842
Remote Similarity	0.6414	NPC59084
Remote Similarity	0.641	NPC2165
Remote Similarity	0.641	NPC475420
Remote Similarity	0.641	NPC195507
Remote Similarity	0.6403	NPC476131
Remote Similarity	0.64	NPC243756
Remote Similarity	0.64	NPC154602
Remote Similarity	0.6395	NPC116519
Remote Similarity	0.6391	NPC112373
Remote Similarity	0.6391	NPC258531
Remote Similarity	0.6391	NPC161956
Remote Similarity	0.6389	NPC243162
Remote Similarity	0.6387	NPC194881
Remote Similarity	0.6383	NPC184437
Remote Similarity	0.6382	NPC476219
Remote Similarity	0.6371	NPC473418
Remote Similarity	0.6364	NPC81561
Remote Similarity	0.6364	NPC56765
Remote Similarity	0.6364	NPC323726
Remote Similarity	0.6364	NPC6436
Remote Similarity	0.6358	NPC470233
Remote Similarity	0.6357	NPC69914
Remote Similarity	0.6355	NPC98976
Remote Similarity	0.6351	NPC469525
Remote Similarity	0.6348	NPC30445
Remote Similarity	0.6346	NPC21174
Remote Similarity	0.6346	NPC271797
Remote Similarity	0.6345	NPC104483
Remote Similarity	0.6345	NPC470301
Remote Similarity	0.6339	NPC134825
Remote Similarity	0.6329	NPC475248
Remote Similarity	0.6329	NPC63047
Remote Similarity	0.6316	NPC91958
Remote Similarity	0.6312	NPC476425
Remote Similarity	0.6306	NPC231986
Remote Similarity	0.6301	NPC2949
Remote Similarity	0.6299	NPC104345
Remote Similarity	0.6296	NPC48564
Remote Similarity	0.6296	NPC268534
Remote Similarity	0.6296	NPC182570
Remote Similarity	0.6296	NPC265605
Remote Similarity	0.6294	NPC325599
Remote Similarity	0.6288	NPC476566
Remote Similarity	0.6288	NPC148140
Remote Similarity	0.6282	NPC85651
Remote Similarity	0.6277	NPC122718
Remote Similarity	0.6276	NPC169433
Remote Similarity	0.627	NPC20322
Remote Similarity	0.6266	NPC472114
Remote Similarity	0.6266	NPC472115
Remote Similarity	0.6259	NPC328590
Remote Similarity	0.6258	NPC276085
Remote Similarity	0.625	NPC218268
Remote Similarity	0.6242	NPC204141
Remote Similarity	0.6241	NPC297486
Remote Similarity	0.6241	NPC240136
Remote Similarity	0.6241	NPC471402
Remote Similarity	0.6235	NPC476441
Remote Similarity	0.6235	NPC280852
Remote Similarity	0.6234	NPC51054
Remote Similarity	0.6233	NPC32002
Remote Similarity	0.6233	NPC316811
Remote Similarity	0.6233	NPC315348
Remote Similarity	0.6232	NPC245244
Remote Similarity	0.6232	NPC146373
Remote Similarity	0.6232	NPC166424
Remote Similarity	0.6226	NPC317430
Remote Similarity	0.6218	NPC225319
Remote Similarity	0.6211	NPC472123
Remote Similarity	0.6211	NPC473880
Remote Similarity	0.6211	NPC242269
Remote Similarity	0.6211	NPC473743
Remote Similarity	0.621	NPC474430
Remote Similarity	0.6204	NPC46358
Remote Similarity	0.6194	NPC113946
Remote Similarity	0.6184	NPC475763
Remote Similarity	0.6183	NPC246904
Remote Similarity	0.6178	NPC99632
Remote Similarity	0.6178	NPC282339
Remote Similarity	0.6169	NPC473297
Remote Similarity	0.616	NPC328877
Remote Similarity	0.6159	NPC470111
Remote Similarity	0.6159	NPC79698
Remote Similarity	0.6154	NPC316104
Remote Similarity	0.6154	NPC206819
Remote Similarity	0.6154	NPC173991
Remote Similarity	0.6154	NPC318065
Remote Similarity	0.6154	NPC162417
Remote Similarity	0.6148	NPC316582
Remote Similarity	0.6144	NPC285381
Remote Similarity	0.6144	NPC122106
Remote Similarity	0.6136	NPC218710
Remote Similarity	0.6135	NPC24594
Remote Similarity	0.6135	NPC320147
Remote Similarity	0.6135	NPC472122
Remote Similarity	0.6133	NPC470440
Remote Similarity	0.6133	NPC472100
Remote Similarity	0.6129	NPC29285
Remote Similarity	0.6122	NPC471574
Remote Similarity	0.6121	NPC262295
Remote Similarity	0.6119	NPC228515
Remote Similarity	0.6118	NPC473329
Remote Similarity	0.6111	NPC313362
Remote Similarity	0.6111	NPC300299
Remote Similarity	0.6111	NPC139085
Remote Similarity	0.6111	NPC251212
Remote Similarity	0.6111	NPC214626
Remote Similarity	0.6107	NPC314141
Remote Similarity	0.6107	NPC57051
Remote Similarity	0.6104	NPC325903
Remote Similarity	0.6103	NPC215519
Remote Similarity	0.6102	NPC78154
Remote Similarity	0.6101	NPC472106
Remote Similarity	0.6098	NPC326575

Drug Structure

NPD5629 OpenBabel08211708292D 25 29 0 0 1 0 0 0 0 0999 V2000 -1.7124 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -0.9886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6389 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7124 -0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 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 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015839
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.23
ALogP	-0.5413
MLogP	3.77
XLogP	6.733
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	6.48
RO5 Violation	1