NPASS drugs

Drug Information

Drug ID:	NPD6681
Drug Name:	calpain inhibitors (neuropathy), AxoTect
Molecular Formula:	C26H40N4O6
Canonical SMILES:	CCC(C(=O)C(=O)NCCCN1CCOCC1)N=C(C(N=C(OCc1ccccc1)O)CC(C)C)O
Standard InCHI:	InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)
Standard InCHIKey:	TZVQRMYLYQNBOA-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6681

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	96
0.1-0.2	589
0.2-0.3	2559
0.3-0.4	9328
0.4-0.5	13431
0.5-0.6	4228
0.6-0.7	497
0.7-0.8	162
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7778	NPC473341
Intermediate Similarity	0.7754	NPC71684
Intermediate Similarity	0.774	NPC127741
Intermediate Similarity	0.7708	NPC246079
Intermediate Similarity	0.7647	NPC324081
Intermediate Similarity	0.7643	NPC476278
Intermediate Similarity	0.7635	NPC163392
Intermediate Similarity	0.7635	NPC239762
Intermediate Similarity	0.7622	NPC469666
Intermediate Similarity	0.7593	NPC46009
Intermediate Similarity	0.7554	NPC476183
Intermediate Similarity	0.75	NPC476184
Intermediate Similarity	0.75	NPC311753
Intermediate Similarity	0.75	NPC476281
Intermediate Similarity	0.7465	NPC476260
Intermediate Similarity	0.7465	NPC476241
Intermediate Similarity	0.7464	NPC470545
Intermediate Similarity	0.7451	NPC311658
Intermediate Similarity	0.7451	NPC135121
Intermediate Similarity	0.7434	NPC201244
Intermediate Similarity	0.7434	NPC477217
Intermediate Similarity	0.7421	NPC1390
Intermediate Similarity	0.7421	NPC319320
Intermediate Similarity	0.7421	NPC62104
Intermediate Similarity	0.7421	NPC287757
Intermediate Similarity	0.7413	NPC476179
Intermediate Similarity	0.7413	NPC476125
Intermediate Similarity	0.741	NPC470546
Intermediate Similarity	0.7391	NPC470544
Intermediate Similarity	0.7386	NPC81026
Intermediate Similarity	0.7383	NPC471264
Intermediate Similarity	0.7383	NPC68865
Intermediate Similarity	0.7383	NPC471265
Intermediate Similarity	0.7378	NPC475204
Intermediate Similarity	0.7378	NPC475123
Intermediate Similarity	0.7372	NPC300443
Intermediate Similarity	0.7353	NPC273814
Intermediate Similarity	0.7351	NPC263493
Intermediate Similarity	0.7351	NPC269398
Intermediate Similarity	0.7351	NPC168113
Intermediate Similarity	0.7346	NPC472923
Intermediate Similarity	0.7342	NPC473580
Intermediate Similarity	0.7337	NPC473404
Intermediate Similarity	0.7333	NPC132636
Intermediate Similarity	0.732	NPC209509
Intermediate Similarity	0.732	NPC266741
Intermediate Similarity	0.7317	NPC186617
Intermediate Similarity	0.731	NPC299806
Intermediate Similarity	0.7308	NPC475168
Intermediate Similarity	0.7308	NPC7817
Intermediate Similarity	0.7303	NPC197682
Intermediate Similarity	0.7303	NPC139326
Intermediate Similarity	0.7303	NPC161069
Intermediate Similarity	0.7303	NPC176226
Intermediate Similarity	0.7292	NPC474479
Intermediate Similarity	0.7292	NPC101719
Intermediate Similarity	0.7289	NPC306804
Intermediate Similarity	0.7289	NPC273755
Intermediate Similarity	0.7278	NPC39431
Intermediate Similarity	0.7273	NPC471568
Intermediate Similarity	0.7273	NPC473693
Intermediate Similarity	0.7273	NPC6975
Intermediate Similarity	0.7273	NPC40234
Intermediate Similarity	0.7267	NPC475544
Intermediate Similarity	0.7267	NPC471527
Intermediate Similarity	0.7267	NPC469243
Intermediate Similarity	0.7266	NPC239357
Intermediate Similarity	0.7259	NPC24777
Intermediate Similarity	0.7256	NPC473502
Intermediate Similarity	0.7256	NPC107938
Intermediate Similarity	0.7256	NPC294516
Intermediate Similarity	0.7239	NPC22883
Intermediate Similarity	0.7239	NPC5719
Intermediate Similarity	0.7239	NPC210377
Intermediate Similarity	0.7239	NPC63931
Intermediate Similarity	0.7239	NPC217804
Intermediate Similarity	0.7226	NPC329761
Intermediate Similarity	0.7226	NPC225648
Intermediate Similarity	0.7222	NPC222466
Intermediate Similarity	0.7219	NPC98424
Intermediate Similarity	0.7219	NPC476133
Intermediate Similarity	0.7219	NPC178662
Intermediate Similarity	0.7219	NPC470884
Intermediate Similarity	0.7219	NPC92784
Intermediate Similarity	0.7208	NPC315266
Intermediate Similarity	0.7208	NPC313867
Intermediate Similarity	0.7208	NPC316008
Intermediate Similarity	0.7202	NPC50016
Intermediate Similarity	0.72	NPC248822
Intermediate Similarity	0.7195	NPC15068
Intermediate Similarity	0.7192	NPC319766
Intermediate Similarity	0.7171	NPC476259
Intermediate Similarity	0.717	NPC470902
Intermediate Similarity	0.7161	NPC314358
Intermediate Similarity	0.716	NPC114806
Intermediate Similarity	0.7152	NPC63040
Intermediate Similarity	0.7143	NPC240130
Intermediate Similarity	0.7143	NPC315283
Intermediate Similarity	0.7143	NPC314388
Intermediate Similarity	0.7143	NPC476227
Intermediate Similarity	0.7143	NPC61332
Intermediate Similarity	0.7134	NPC223207
Intermediate Similarity	0.7133	NPC202521
Intermediate Similarity	0.7126	NPC230611
Intermediate Similarity	0.7124	NPC469427
Intermediate Similarity	0.7124	NPC469426
Intermediate Similarity	0.7123	NPC477937
Intermediate Similarity	0.7122	NPC33742
Intermediate Similarity	0.7119	NPC328763
Intermediate Similarity	0.7118	NPC45037
Intermediate Similarity	0.7118	NPC269750
Intermediate Similarity	0.7118	NPC194671
Intermediate Similarity	0.7115	NPC145113
Intermediate Similarity	0.7115	NPC138775
Intermediate Similarity	0.7114	NPC326966
Intermediate Similarity	0.7108	NPC129486
Intermediate Similarity	0.7103	NPC22746
Intermediate Similarity	0.7101	NPC474584
Intermediate Similarity	0.7099	NPC24617
Intermediate Similarity	0.7097	NPC5620
Intermediate Similarity	0.7092	NPC169328
Intermediate Similarity	0.7091	NPC471771
Intermediate Similarity	0.7091	NPC290755
Intermediate Similarity	0.7091	NPC304074
Intermediate Similarity	0.7091	NPC254700
Intermediate Similarity	0.7086	NPC102959
Intermediate Similarity	0.7083	NPC252878
Intermediate Similarity	0.7083	NPC475532
Intermediate Similarity	0.7083	NPC160493
Intermediate Similarity	0.7083	NPC137627
Intermediate Similarity	0.7083	NPC248670
Intermediate Similarity	0.707	NPC105717
Intermediate Similarity	0.7066	NPC196091
Intermediate Similarity	0.7063	NPC476990
Intermediate Similarity	0.7056	NPC477552
Intermediate Similarity	0.7056	NPC477550
Intermediate Similarity	0.7055	NPC4974
Intermediate Similarity	0.705	NPC276949
Intermediate Similarity	0.705	NPC35850
Intermediate Similarity	0.7047	NPC130309
Intermediate Similarity	0.7045	NPC60516
Intermediate Similarity	0.7042	NPC310467
Intermediate Similarity	0.7042	NPC237420
Intermediate Similarity	0.7041	NPC159767
Intermediate Similarity	0.7041	NPC155506
Intermediate Similarity	0.7041	NPC473354
Intermediate Similarity	0.7041	NPC279871
Intermediate Similarity	0.7041	NPC165285
Intermediate Similarity	0.7041	NPC473402
Intermediate Similarity	0.7034	NPC46427
Intermediate Similarity	0.7032	NPC476978
Intermediate Similarity	0.7032	NPC52748
Intermediate Similarity	0.7027	NPC111428
Intermediate Similarity	0.7027	NPC473322
Intermediate Similarity	0.7025	NPC2501
Intermediate Similarity	0.702	NPC248283
Intermediate Similarity	0.7019	NPC476268
Intermediate Similarity	0.7018	NPC475421
Intermediate Similarity	0.7006	NPC280022
Intermediate Similarity	0.7006	NPC16188
Intermediate Similarity	0.7	NPC122590
Intermediate Similarity	0.7	NPC262166
Remote Similarity	0.6993	NPC77992
Remote Similarity	0.6978	NPC477551
Remote Similarity	0.6978	NPC473450
Remote Similarity	0.697	NPC471051
Remote Similarity	0.697	NPC471052
Remote Similarity	0.697	NPC471053
Remote Similarity	0.6968	NPC91953
Remote Similarity	0.6964	NPC276506
Remote Similarity	0.6964	NPC274198
Remote Similarity	0.6964	NPC198254
Remote Similarity	0.6962	NPC471821
Remote Similarity	0.6962	NPC471820
Remote Similarity	0.6961	NPC323662
Remote Similarity	0.695	NPC197470
Remote Similarity	0.6948	NPC268841
Remote Similarity	0.6948	NPC307357
Remote Similarity	0.6948	NPC46098
Remote Similarity	0.6946	NPC209463
Remote Similarity	0.6944	NPC200964
Remote Similarity	0.6944	NPC190663
Remote Similarity	0.6943	NPC262077
Remote Similarity	0.6941	NPC471165
Remote Similarity	0.6941	NPC17698
Remote Similarity	0.6937	NPC233702
Remote Similarity	0.6937	NPC162104
Remote Similarity	0.6928	NPC189116
Remote Similarity	0.6928	NPC6570
Remote Similarity	0.6927	NPC302715
Remote Similarity	0.6923	NPC314992
Remote Similarity	0.6918	NPC129666
Remote Similarity	0.6914	NPC123011
Remote Similarity	0.6914	NPC256689
Remote Similarity	0.6912	NPC327481
Remote Similarity	0.6909	NPC73655
Remote Similarity	0.6908	NPC474473
Remote Similarity	0.6908	NPC141050
Remote Similarity	0.6903	NPC476989
Remote Similarity	0.6903	NPC197921

Drug Structure

NPD6681 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 -0.8660 1.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 35 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 31 2 0 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 33 2 0 0 0 0 26 29 2 3 0 0 0 26 34 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.29
ALogP	-0.5811
MLogP	3.22
XLogP	3.803
HDA	10
HBD	3
Rotatable Bonds	21
TPSA	133.05
RO5 Violation	1