NPASS drugs

Drug Information

Drug ID:	NPD7599
Drug Name:	Daglutril
Molecular Formula:	C31H38N2O6
Canonical SMILES:	CCOC(=O)C(C1(CCCC1)C(=N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)O)CCCc1ccccc1
Standard InCHI:	InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-10-13-22-11-4-3-5-12-22)31(19-8-9-20-31)30(38)32-25-18-17-23-14-6-7-16-26(23)33(28(25)36)21-27(34)35/h3-7,11-12,14,16,24-25H,2,8-10,13,15,17-21H2,1H3,(H,32,38)(H,34,35)/t24?,25-/m0/s1
Standard InCHIKey:	FVWPYVZWVOLAOP-BBMPLOMVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7599

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	122
0.1-0.2	726
0.2-0.3	2326
0.3-0.4	13213
0.4-0.5	10977
0.5-0.6	2477
0.6-0.7	972
0.7-0.8	77
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	0.7853	NPC104345
Intermediate Similarity	0.7756	NPC161069
Intermediate Similarity	0.7562	NPC138775
Intermediate Similarity	0.7469	NPC254798
Intermediate Similarity	0.7457	NPC13367
Intermediate Similarity	0.7456	NPC189116
Intermediate Similarity	0.744	NPC68650
Intermediate Similarity	0.744	NPC474058
Intermediate Similarity	0.7386	NPC11149
Intermediate Similarity	0.7374	NPC282092
Intermediate Similarity	0.7368	NPC278887
Intermediate Similarity	0.7342	NPC287358
Intermediate Similarity	0.7341	NPC355
Intermediate Similarity	0.7329	NPC209509
Intermediate Similarity	0.7329	NPC5620
Intermediate Similarity	0.7299	NPC285622
Intermediate Similarity	0.725	NPC263493
Intermediate Similarity	0.725	NPC269398
Intermediate Similarity	0.7235	NPC143457
Intermediate Similarity	0.723	NPC470545
Intermediate Similarity	0.7222	NPC307396
Intermediate Similarity	0.7219	NPC211525
Intermediate Similarity	0.7219	NPC153694
Intermediate Similarity	0.7204	NPC302548
Intermediate Similarity	0.7204	NPC475559
Intermediate Similarity	0.7198	NPC284706
Intermediate Similarity	0.7181	NPC470546
Intermediate Similarity	0.7176	NPC63210
Intermediate Similarity	0.7176	NPC243673
Intermediate Similarity	0.7176	NPC263709
Intermediate Similarity	0.7176	NPC310403
Intermediate Similarity	0.7176	NPC97380
Intermediate Similarity	0.7176	NPC148468
Intermediate Similarity	0.717	NPC127741
Intermediate Similarity	0.7168	NPC472114
Intermediate Similarity	0.7168	NPC472115
Intermediate Similarity	0.7167	NPC245741
Intermediate Similarity	0.7162	NPC470544
Intermediate Similarity	0.7161	NPC473322
Intermediate Similarity	0.716	NPC29285
Intermediate Similarity	0.7152	NPC129666
Intermediate Similarity	0.7152	NPC212799
Intermediate Similarity	0.7143	NPC315051
Intermediate Similarity	0.7143	NPC478076
Intermediate Similarity	0.7126	NPC66936
Intermediate Similarity	0.7111	NPC477159
Intermediate Similarity	0.711	NPC470069
Intermediate Similarity	0.711	NPC472106
Intermediate Similarity	0.711	NPC52059
Intermediate Similarity	0.7101	NPC473297
Intermediate Similarity	0.7099	NPC197682
Intermediate Similarity	0.7099	NPC139326
Intermediate Similarity	0.7093	NPC472101
Intermediate Similarity	0.7093	NPC472120
Intermediate Similarity	0.7073	NPC262077
Intermediate Similarity	0.7065	NPC473298
Intermediate Similarity	0.7062	NPC469938
Intermediate Similarity	0.7056	NPC475962
Intermediate Similarity	0.7055	NPC476978
Intermediate Similarity	0.7039	NPC71684
Intermediate Similarity	0.7037	NPC168113
Intermediate Similarity	0.7035	NPC309531
Intermediate Similarity	0.7035	NPC225319
Intermediate Similarity	0.7035	NPC472102
Intermediate Similarity	0.703	NPC145113
Intermediate Similarity	0.7027	NPC473763
Intermediate Similarity	0.7027	NPC117244
Intermediate Similarity	0.7027	NPC276430
Intermediate Similarity	0.7024	NPC122590
Intermediate Similarity	0.7019	NPC476133
Intermediate Similarity	0.7019	NPC132636
Intermediate Similarity	0.7019	NPC470884
Intermediate Similarity	0.7019	NPC178662
Intermediate Similarity	0.7019	NPC98424
Intermediate Similarity	0.7019	NPC92784
Intermediate Similarity	0.7018	NPC113946
Intermediate Similarity	0.7	NPC161827
Remote Similarity	0.6995	NPC94752
Remote Similarity	0.6994	NPC133470
Remote Similarity	0.6994	NPC191863
Remote Similarity	0.6994	NPC470301
Remote Similarity	0.6994	NPC472117
Remote Similarity	0.6994	NPC289776
Remote Similarity	0.6994	NPC176226
Remote Similarity	0.6988	NPC105717
Remote Similarity	0.6975	NPC163392
Remote Similarity	0.6975	NPC239762
Remote Similarity	0.6974	NPC478158
Remote Similarity	0.6968	NPC101719
Remote Similarity	0.6962	NPC255447
Remote Similarity	0.6957	NPC471265
Remote Similarity	0.6957	NPC471264
Remote Similarity	0.6957	NPC68865
Remote Similarity	0.6948	NPC6975
Remote Similarity	0.6941	NPC469903
Remote Similarity	0.6936	NPC201424
Remote Similarity	0.6928	NPC225648
Remote Similarity	0.6928	NPC329761
Remote Similarity	0.6927	NPC476441
Remote Similarity	0.6923	NPC143533
Remote Similarity	0.6915	NPC289299
Remote Similarity	0.6915	NPC57994
Remote Similarity	0.6911	NPC475489
Remote Similarity	0.691	NPC476425
Remote Similarity	0.6903	NPC222466
Remote Similarity	0.6897	NPC471051
Remote Similarity	0.6897	NPC471053
Remote Similarity	0.6897	NPC471052
Remote Similarity	0.6897	NPC286871
Remote Similarity	0.6879	NPC105114
Remote Similarity	0.6879	NPC152850
Remote Similarity	0.6879	NPC89923
Remote Similarity	0.6879	NPC71933
Remote Similarity	0.6879	NPC239990
Remote Similarity	0.6872	NPC477462
Remote Similarity	0.6871	NPC476259
Remote Similarity	0.6868	NPC113626
Remote Similarity	0.6866	NPC281049
Remote Similarity	0.6865	NPC472323
Remote Similarity	0.6863	NPC200964
Remote Similarity	0.6846	NPC276949
Remote Similarity	0.6846	NPC35850
Remote Similarity	0.6845	NPC2501
Remote Similarity	0.6842	NPC90967
Remote Similarity	0.6839	NPC315368
Remote Similarity	0.6835	NPC111428
Remote Similarity	0.6833	NPC129624
Remote Similarity	0.6826	NPC135121
Remote Similarity	0.6824	NPC286551
Remote Similarity	0.6821	NPC222029
Remote Similarity	0.6818	NPC202521
Remote Similarity	0.6816	NPC181138
Remote Similarity	0.6816	NPC298851
Remote Similarity	0.6816	NPC210415
Remote Similarity	0.6816	NPC96901
Remote Similarity	0.6816	NPC276993
Remote Similarity	0.6816	NPC21752
Remote Similarity	0.6816	NPC477976
Remote Similarity	0.6816	NPC293255
Remote Similarity	0.6815	NPC136453
Remote Similarity	0.6813	NPC91179
Remote Similarity	0.6813	NPC246079
Remote Similarity	0.6813	NPC39822
Remote Similarity	0.681	NPC122553
Remote Similarity	0.6807	NPC313867
Remote Similarity	0.6807	NPC316008
Remote Similarity	0.68	NPC176983
Remote Similarity	0.68	NPC478157
Remote Similarity	0.68	NPC476231
Remote Similarity	0.68	NPC33742
Remote Similarity	0.6796	NPC234987
Remote Similarity	0.6795	NPC317758
Remote Similarity	0.6793	NPC472119
Remote Similarity	0.6793	NPC228835
Remote Similarity	0.6792	NPC200589
Remote Similarity	0.6788	NPC186284
Remote Similarity	0.6788	NPC22082
Remote Similarity	0.6786	NPC478039
Remote Similarity	0.6784	NPC75634
Remote Similarity	0.6782	NPC471122
Remote Similarity	0.6782	NPC469902
Remote Similarity	0.6782	NPC36495
Remote Similarity	0.6782	NPC276085
Remote Similarity	0.6774	NPC181928
Remote Similarity	0.6771	NPC106118
Remote Similarity	0.6768	NPC268841
Remote Similarity	0.6768	NPC307357
Remote Similarity	0.6768	NPC46098
Remote Similarity	0.6766	NPC314358
Remote Similarity	0.6763	NPC197743
Remote Similarity	0.6763	NPC297145
Remote Similarity	0.6758	NPC475094
Remote Similarity	0.6758	NPC219336
Remote Similarity	0.6754	NPC471199
Remote Similarity	0.6754	NPC472542
Remote Similarity	0.6754	NPC472541
Remote Similarity	0.6753	NPC476990
Remote Similarity	0.675	NPC157311
Remote Similarity	0.675	NPC54744
Remote Similarity	0.675	NPC130309
Remote Similarity	0.6747	NPC314388
Remote Similarity	0.6747	NPC52748
Remote Similarity	0.6747	NPC315283
Remote Similarity	0.6743	NPC73644
Remote Similarity	0.6738	NPC175474
Remote Similarity	0.6735	NPC477173
Remote Similarity	0.6733	NPC244425
Remote Similarity	0.6733	NPC15384
Remote Similarity	0.6732	NPC310467
Remote Similarity	0.6732	NPC220698
Remote Similarity	0.6728	NPC248283
Remote Similarity	0.6727	NPC469427
Remote Similarity	0.6727	NPC469426
Remote Similarity	0.6723	NPC477975
Remote Similarity	0.6723	NPC471124
Remote Similarity	0.6722	NPC139085
Remote Similarity	0.6722	NPC251212
Remote Similarity	0.6722	NPC214626
Remote Similarity	0.6721	NPC469896
Remote Similarity	0.672	NPC478077

Drug Structure

NPD7599 OpenBabel08211712022D 41 44 0 0 1 0 0 0 0 0999 V2000 -2.5890 -4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -3.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -3.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -1.2041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7422 0.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3572 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.2263 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 1.9065 0.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -1.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -1.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 -2.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 1.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -2.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 1.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 33 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 32 1 1 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 33 1 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 29 39 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 3 0 0 0 30 38 1 0 0 0 0 35 40 1 0 0 0 0 38 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	534.27
ALogP	-2.2148
MLogP	3.99
XLogP	7.74
HDA	8
HBD	2
Rotatable Bonds	15
TPSA	116.5
RO5 Violation	2