NPASS drugs

Drug Information

Drug ID:	NPD7634
Drug Name:
Molecular Formula:	C31H48N2O5
Canonical SMILES:	CCCCCCCCOC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)CCC2
Standard InCHI:	InChI=1S/C31H48N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1
Standard InCHIKey:	IKDBKPNTDSFTKO-BLVAWXTGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7634

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	98
0.1-0.2	632
0.2-0.3	2497
0.3-0.4	13929
0.4-0.5	11400
0.5-0.6	1875
0.6-0.7	357
0.7-0.8	102
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	0.7972	NPC315266
Intermediate Similarity	0.7778	NPC52748
Intermediate Similarity	0.7778	NPC476978
Intermediate Similarity	0.7762	NPC263493
Intermediate Similarity	0.7762	NPC269398
Intermediate Similarity	0.7755	NPC2501
Intermediate Similarity	0.7746	NPC476133
Intermediate Similarity	0.7746	NPC178662
Intermediate Similarity	0.7746	NPC470884
Intermediate Similarity	0.7746	NPC98424
Intermediate Similarity	0.7746	NPC92784
Intermediate Similarity	0.7724	NPC316008
Intermediate Similarity	0.7724	NPC209509
Intermediate Similarity	0.7724	NPC5620
Intermediate Similarity	0.7724	NPC313867
Intermediate Similarity	0.7708	NPC161069
Intermediate Similarity	0.7687	NPC471821
Intermediate Similarity	0.7687	NPC471820
Intermediate Similarity	0.7676	NPC471265
Intermediate Similarity	0.7676	NPC471264
Intermediate Similarity	0.7671	NPC314358
Intermediate Similarity	0.7671	NPC262077
Intermediate Similarity	0.7655	NPC315283
Intermediate Similarity	0.7655	NPC314388
Intermediate Similarity	0.7609	NPC105114
Intermediate Similarity	0.7609	NPC89923
Intermediate Similarity	0.7609	NPC239990
Intermediate Similarity	0.7609	NPC152850
Intermediate Similarity	0.7609	NPC71933
Intermediate Similarity	0.76	NPC122590
Intermediate Similarity	0.7584	NPC7817
Intermediate Similarity	0.7584	NPC475168
Intermediate Similarity	0.7574	NPC6975
Intermediate Similarity	0.7571	NPC130309
Intermediate Similarity	0.7568	NPC240848
Intermediate Similarity	0.7536	NPC136453
Intermediate Similarity	0.7517	NPC129666
Intermediate Similarity	0.7516	NPC197743
Intermediate Similarity	0.7516	NPC297145
Intermediate Similarity	0.75	NPC145113
Intermediate Similarity	0.75	NPC225648
Intermediate Similarity	0.75	NPC138775
Intermediate Similarity	0.75	NPC329761
Intermediate Similarity	0.7481	NPC200964
Intermediate Similarity	0.7448	NPC163392
Intermediate Similarity	0.7448	NPC239762
Intermediate Similarity	0.7447	NPC157311
Intermediate Similarity	0.7434	NPC470902
Intermediate Similarity	0.7426	NPC202521
Intermediate Similarity	0.7426	NPC71684
Intermediate Similarity	0.7394	NPC8761
Intermediate Similarity	0.7394	NPC44805
Intermediate Similarity	0.7386	NPC469903
Intermediate Similarity	0.7379	NPC132636
Intermediate Similarity	0.7368	NPC473341
Intermediate Similarity	0.7353	NPC476990
Intermediate Similarity	0.7347	NPC77905
Intermediate Similarity	0.7308	NPC469901
Intermediate Similarity	0.7308	NPC469902
Intermediate Similarity	0.7305	NPC473322
Intermediate Similarity	0.7303	NPC162104
Intermediate Similarity	0.7292	NPC248283
Intermediate Similarity	0.7292	NPC141050
Intermediate Similarity	0.7267	NPC311658
Intermediate Similarity	0.7266	NPC222466
Intermediate Similarity	0.7266	NPC67043
Intermediate Similarity	0.7246	NPC252878
Intermediate Similarity	0.7244	NPC1390
Intermediate Similarity	0.7244	NPC62104
Intermediate Similarity	0.723	NPC139326
Intermediate Similarity	0.7214	NPC101719
Intermediate Similarity	0.7203	NPC255447
Intermediate Similarity	0.72	NPC322598
Intermediate Similarity	0.7197	NPC471527
Intermediate Similarity	0.7194	NPC46427
Intermediate Similarity	0.7192	NPC127741
Intermediate Similarity	0.7192	NPC68865
Intermediate Similarity	0.7179	NPC324850
Intermediate Similarity	0.7153	NPC246079
Intermediate Similarity	0.7134	NPC469900
Intermediate Similarity	0.7133	NPC200589
Intermediate Similarity	0.7123	NPC314835
Intermediate Similarity	0.7117	NPC285622
Intermediate Similarity	0.7114	NPC57976
Intermediate Similarity	0.7103	NPC287401
Intermediate Similarity	0.7073	NPC477462
Intermediate Similarity	0.7063	NPC111428
Intermediate Similarity	0.7063	NPC210377
Intermediate Similarity	0.7063	NPC5719
Intermediate Similarity	0.7063	NPC22883
Intermediate Similarity	0.7063	NPC217804
Intermediate Similarity	0.7059	NPC285926
Intermediate Similarity	0.7059	NPC315276
Intermediate Similarity	0.7059	NPC14672
Intermediate Similarity	0.7037	NPC473000
Intermediate Similarity	0.7037	NPC469904
Intermediate Similarity	0.7025	NPC469898
Intermediate Similarity	0.702	NPC322878
Intermediate Similarity	0.7019	NPC15068
Intermediate Similarity	0.7015	NPC474584
Intermediate Similarity	0.7007	NPC470545
Intermediate Similarity	0.7	NPC197682
Remote Similarity	0.6987	NPC473002
Remote Similarity	0.6981	NPC473003
Remote Similarity	0.698	NPC307357
Remote Similarity	0.698	NPC268841
Remote Similarity	0.698	NPC46098
Remote Similarity	0.6975	NPC63040
Remote Similarity	0.6957	NPC470546
Remote Similarity	0.6957	NPC63931
Remote Similarity	0.695	NPC474082
Remote Similarity	0.695	NPC175726
Remote Similarity	0.6948	NPC283783
Remote Similarity	0.6934	NPC470544
Remote Similarity	0.6933	NPC168113
Remote Similarity	0.6933	NPC469426
Remote Similarity	0.6933	NPC469427
Remote Similarity	0.6928	NPC135121
Remote Similarity	0.6923	NPC477937
Remote Similarity	0.6912	NPC33742
Remote Similarity	0.6908	NPC201244
Remote Similarity	0.6908	NPC477217
Remote Similarity	0.6901	NPC22746
Remote Similarity	0.6897	NPC300315
Remote Similarity	0.689	NPC475123
Remote Similarity	0.689	NPC475204
Remote Similarity	0.6887	NPC176226
Remote Similarity	0.6884	NPC169328
Remote Similarity	0.6883	NPC105717
Remote Similarity	0.687	NPC473418
Remote Similarity	0.6861	NPC197470
Remote Similarity	0.6859	NPC300443
Remote Similarity	0.6853	NPC474847
Remote Similarity	0.685	NPC324569
Remote Similarity	0.6848	NPC89831
Remote Similarity	0.6842	NPC299806
Remote Similarity	0.6838	NPC35850
Remote Similarity	0.6838	NPC276949
Remote Similarity	0.6835	NPC310467
Remote Similarity	0.6812	NPC239357
Remote Similarity	0.6807	NPC137627
Remote Similarity	0.68	NPC281104
Remote Similarity	0.68	NPC89489
Remote Similarity	0.679	NPC471051
Remote Similarity	0.679	NPC471053
Remote Similarity	0.679	NPC471052
Remote Similarity	0.6788	NPC46009
Remote Similarity	0.6786	NPC473001
Remote Similarity	0.6781	NPC69496
Remote Similarity	0.6776	NPC468984
Remote Similarity	0.6766	NPC26108
Remote Similarity	0.6761	NPC317474
Remote Similarity	0.6761	NPC291027
Remote Similarity	0.6761	NPC213126
Remote Similarity	0.6761	NPC84281
Remote Similarity	0.6761	NPC169485
Remote Similarity	0.6759	NPC319766
Remote Similarity	0.6757	NPC233910
Remote Similarity	0.6757	NPC245836
Remote Similarity	0.6755	NPC476259
Remote Similarity	0.6753	NPC314114
Remote Similarity	0.6748	NPC472923
Remote Similarity	0.6742	NPC476198
Remote Similarity	0.673	NPC473580
Remote Similarity	0.6719	NPC293628
Remote Similarity	0.6719	NPC122493
Remote Similarity	0.6719	NPC10781
Remote Similarity	0.6714	NPC314992
Remote Similarity	0.6713	NPC35996
Remote Similarity	0.6709	NPC262166
Remote Similarity	0.6709	NPC286551
Remote Similarity	0.6708	NPC24617
Remote Similarity	0.6707	NPC306804
Remote Similarity	0.6692	NPC327481
Remote Similarity	0.6688	NPC471680
Remote Similarity	0.6687	NPC276506
Remote Similarity	0.6686	NPC473298
Remote Similarity	0.6667	NPC476102
Remote Similarity	0.6667	NPC9687
Remote Similarity	0.6667	NPC317725
Remote Similarity	0.6667	NPC151706
Remote Similarity	0.6667	NPC76785
Remote Similarity	0.6667	NPC475318
Remote Similarity	0.6667	NPC49577
Remote Similarity	0.6667	NPC475544
Remote Similarity	0.6667	NPC474811
Remote Similarity	0.6667	NPC94862
Remote Similarity	0.6667	NPC317362
Remote Similarity	0.6667	NPC114806
Remote Similarity	0.6667	NPC318930
Remote Similarity	0.6667	NPC90194
Remote Similarity	0.6667	NPC474855
Remote Similarity	0.6667	NPC475598
Remote Similarity	0.6667	NPC260045
Remote Similarity	0.6667	NPC118099
Remote Similarity	0.6667	NPC273907
Remote Similarity	0.6667	NPC293377
Remote Similarity	0.6667	NPC326407
Remote Similarity	0.6667	NPC79465
Remote Similarity	0.6667	NPC474787

Drug Structure

NPD7634 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 -3.2693 -9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -8.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -6.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -5.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -5.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 6.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 6.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -4.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 4.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 2.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6190 4.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 0.5659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4687 0.8749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4687 -0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 0.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 3 1 6 0 0 0 23 29 1 0 0 0 0 23 32 1 0 0 0 0 25 17 1 6 0 0 0 25 27 1 0 0 0 0 26 20 1 1 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 18 1 6 0 0 0 27 33 1 0 0 0 0 28 31 1 6 0 0 0 28 33 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 30 37 1 0 0 0 0 31 36 2 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000019
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6444220
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.36
ALogP	-3.6167
MLogP	4.1
XLogP	8.863
HDA	7
HBD	1
Rotatable Bonds	22
TPSA	84.94
RO5 Violation	2