NPASS drugs

Drug Information

Drug ID:	NPD7113
Drug Name:
Molecular Formula:	C28H38N4O6
Canonical SMILES:	O=C([C@@H]1CO1)CCCCC[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](N=C(C(N=C1O)(C)C)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23-/m0/s1
Standard InCHIKey:	SGYJGGKDGBXCNY-QXUYBEEESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7113

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	92
0.1-0.2	571
0.2-0.3	2209
0.3-0.4	11146
0.4-0.5	14209
0.5-0.6	2071
0.6-0.7	395
0.7-0.8	144
0.8-0.85	35
0.85-0.9	17
0.9-0.95	0
0.95-1	1

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	0.9921	NPC248283
High Similarity	0.8741	NPC471264
High Similarity	0.8741	NPC471265
High Similarity	0.8682	NPC6975
High Similarity	0.8676	NPC92784
High Similarity	0.8676	NPC476133
High Similarity	0.8676	NPC178662
High Similarity	0.8676	NPC98424
High Similarity	0.8676	NPC470884
High Similarity	0.8633	NPC5620
High Similarity	0.8633	NPC209509
High Similarity	0.8605	NPC252878
High Similarity	0.8594	NPC200964
High Similarity	0.8551	NPC269398
High Similarity	0.8551	NPC263493
High Similarity	0.8538	NPC46427
High Similarity	0.8527	NPC202521
High Similarity	0.8519	NPC287401
Intermediate Similarity	0.845	NPC476990
Intermediate Similarity	0.8403	NPC162104
Intermediate Similarity	0.8392	NPC129666
Intermediate Similarity	0.8298	NPC476978
Intermediate Similarity	0.8258	NPC474082
Intermediate Similarity	0.8258	NPC175726
Intermediate Similarity	0.8252	NPC145113
Intermediate Similarity	0.8235	NPC255447
Intermediate Similarity	0.8235	NPC130309
Intermediate Similarity	0.8214	NPC268841
Intermediate Similarity	0.8214	NPC307357
Intermediate Similarity	0.8214	NPC46098
Intermediate Similarity	0.8194	NPC471821
Intermediate Similarity	0.8194	NPC471820
Intermediate Similarity	0.8148	NPC319766
Intermediate Similarity	0.814	NPC14672
Intermediate Similarity	0.814	NPC315276
Intermediate Similarity	0.814	NPC285926
Intermediate Similarity	0.8125	NPC329761
Intermediate Similarity	0.8125	NPC225648
Intermediate Similarity	0.8099	NPC139326
Intermediate Similarity	0.8099	NPC161069
Intermediate Similarity	0.8088	NPC473322
Intermediate Similarity	0.8077	NPC470545
Intermediate Similarity	0.8071	NPC68865
Intermediate Similarity	0.8069	NPC240848
Intermediate Similarity	0.8042	NPC52748
Intermediate Similarity	0.8042	NPC315283
Intermediate Similarity	0.8042	NPC314388
Intermediate Similarity	0.8029	NPC200589
Intermediate Similarity	0.8015	NPC470546
Intermediate Similarity	0.8014	NPC2501
Intermediate Similarity	0.8	NPC197743
Intermediate Similarity	0.8	NPC470544
Intermediate Similarity	0.8	NPC297145
Intermediate Similarity	0.7986	NPC313867
Intermediate Similarity	0.7986	NPC316008
Intermediate Similarity	0.7984	NPC33742
Intermediate Similarity	0.7956	NPC111428
Intermediate Similarity	0.7931	NPC314358
Intermediate Similarity	0.7931	NPC262077
Intermediate Similarity	0.7907	NPC35850
Intermediate Similarity	0.7907	NPC276949
Intermediate Similarity	0.7899	NPC300315
Intermediate Similarity	0.7877	NPC138775
Intermediate Similarity	0.7868	NPC101719
Intermediate Similarity	0.7862	NPC315266
Intermediate Similarity	0.7852	NPC122590
Intermediate Similarity	0.7847	NPC176226
Intermediate Similarity	0.7832	NPC239762
Intermediate Similarity	0.7832	NPC163392
Intermediate Similarity	0.7832	NPC476259
Intermediate Similarity	0.7823	NPC105717
Intermediate Similarity	0.7794	NPC222466
Intermediate Similarity	0.777	NPC283783
Intermediate Similarity	0.7724	NPC197682
Intermediate Similarity	0.7676	NPC141050
Intermediate Similarity	0.7655	NPC469426
Intermediate Similarity	0.7655	NPC168113
Intermediate Similarity	0.7655	NPC469427
Intermediate Similarity	0.7635	NPC16188
Intermediate Similarity	0.7619	NPC471680
Intermediate Similarity	0.7619	NPC322878
Intermediate Similarity	0.7616	NPC286551
Intermediate Similarity	0.76	NPC7817
Intermediate Similarity	0.76	NPC475168
Intermediate Similarity	0.7594	NPC239357
Intermediate Similarity	0.7574	NPC71684
Intermediate Similarity	0.7569	NPC127741
Intermediate Similarity	0.7537	NPC169328
Intermediate Similarity	0.7483	NPC473491
Intermediate Similarity	0.7481	NPC310467
Intermediate Similarity	0.7451	NPC470902
Intermediate Similarity	0.7447	NPC469666
Intermediate Similarity	0.7429	NPC136453
Intermediate Similarity	0.7413	NPC246079
Intermediate Similarity	0.741	NPC22746
Intermediate Similarity	0.74	NPC135121
Intermediate Similarity	0.7397	NPC89489
Intermediate Similarity	0.7397	NPC242159
Intermediate Similarity	0.7397	NPC313694
Intermediate Similarity	0.7389	NPC73655
Intermediate Similarity	0.7386	NPC202198
Intermediate Similarity	0.7386	NPC262166
Intermediate Similarity	0.7383	NPC477217
Intermediate Similarity	0.7383	NPC201244
Intermediate Similarity	0.7378	NPC475421
Intermediate Similarity	0.7376	NPC89923
Intermediate Similarity	0.7376	NPC71933
Intermediate Similarity	0.7376	NPC105114
Intermediate Similarity	0.7376	NPC152850
Intermediate Similarity	0.7376	NPC239990
Intermediate Similarity	0.7372	NPC478014
Intermediate Similarity	0.7372	NPC478016
Intermediate Similarity	0.7372	NPC478015
Intermediate Similarity	0.7365	NPC77905
Intermediate Similarity	0.7301	NPC318930
Intermediate Similarity	0.7301	NPC317362
Intermediate Similarity	0.7297	NPC476989
Intermediate Similarity	0.729	NPC244509
Intermediate Similarity	0.7279	NPC132636
Intermediate Similarity	0.7273	NPC473341
Intermediate Similarity	0.7261	NPC469898
Intermediate Similarity	0.726	NPC151706
Intermediate Similarity	0.726	NPC9687
Intermediate Similarity	0.726	NPC293377
Intermediate Similarity	0.726	NPC475318
Intermediate Similarity	0.726	NPC118099
Intermediate Similarity	0.726	NPC476102
Intermediate Similarity	0.726	NPC474855
Intermediate Similarity	0.726	NPC76785
Intermediate Similarity	0.726	NPC474811
Intermediate Similarity	0.726	NPC49577
Intermediate Similarity	0.726	NPC90194
Intermediate Similarity	0.726	NPC273907
Intermediate Similarity	0.726	NPC79465
Intermediate Similarity	0.726	NPC474787
Intermediate Similarity	0.726	NPC260045
Intermediate Similarity	0.726	NPC475598
Intermediate Similarity	0.7246	NPC470903
Intermediate Similarity	0.7246	NPC167763
Intermediate Similarity	0.7246	NPC470112
Intermediate Similarity	0.7226	NPC237420
Intermediate Similarity	0.7222	NPC157311
Intermediate Similarity	0.7222	NPC196091
Intermediate Similarity	0.7215	NPC469901
Intermediate Similarity	0.7208	NPC233702
Intermediate Similarity	0.7197	NPC324850
Intermediate Similarity	0.7195	NPC136797
Intermediate Similarity	0.7195	NPC326407
Intermediate Similarity	0.7195	NPC317725
Intermediate Similarity	0.7179	NPC469903
Intermediate Similarity	0.7179	NPC476268
Intermediate Similarity	0.7172	NPC8761
Intermediate Similarity	0.7172	NPC44805
Intermediate Similarity	0.7171	NPC311658
Intermediate Similarity	0.7164	NPC474584
Intermediate Similarity	0.7161	NPC5194
Intermediate Similarity	0.7161	NPC56685
Intermediate Similarity	0.7161	NPC261934
Intermediate Similarity	0.716	NPC299806
Intermediate Similarity	0.7152	NPC244336
Intermediate Similarity	0.7134	NPC137627
Intermediate Similarity	0.7132	NPC188010
Intermediate Similarity	0.7125	NPC471052
Intermediate Similarity	0.7125	NPC471053
Intermediate Similarity	0.7125	NPC471051
Intermediate Similarity	0.7122	NPC477061
Intermediate Similarity	0.7122	NPC80150
Intermediate Similarity	0.7122	NPC45777
Intermediate Similarity	0.7105	NPC81026
Intermediate Similarity	0.7099	NPC473502
Intermediate Similarity	0.7091	NPC26108
Intermediate Similarity	0.7091	NPC477462
Intermediate Similarity	0.7077	NPC194390
Intermediate Similarity	0.7077	NPC224610
Intermediate Similarity	0.7077	NPC88267
Intermediate Similarity	0.7077	NPC113326
Intermediate Similarity	0.7073	NPC89831
Intermediate Similarity	0.7063	NPC241794
Intermediate Similarity	0.7055	NPC280022
Intermediate Similarity	0.7044	NPC62104
Intermediate Similarity	0.7044	NPC1390
Intermediate Similarity	0.7039	NPC266741
Intermediate Similarity	0.7037	NPC254700
Intermediate Similarity	0.7032	NPC324081
Intermediate Similarity	0.702	NPC251439
Intermediate Similarity	0.7012	NPC475123
Intermediate Similarity	0.7012	NPC475204
Intermediate Similarity	0.7007	NPC245836
Intermediate Similarity	0.7007	NPC233910
Intermediate Similarity	0.7006	NPC39431
Intermediate Similarity	0.7006	NPC473002
Intermediate Similarity	0.7	NPC471317
Intermediate Similarity	0.7	NPC27833
Intermediate Similarity	0.7	NPC190663
Intermediate Similarity	0.7	NPC471527
Intermediate Similarity	0.7	NPC473003
Intermediate Similarity	0.7	NPC469902
Remote Similarity	0.6994	NPC302597
Remote Similarity	0.6993	NPC47667
Remote Similarity	0.6987	NPC300443

Drug Structure

NPD7113 OpenBabel08211711362D 41 44 0 0 1 0 0 0 0 0999 V2000 1.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -2.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6780 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9368 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -0.3307 0.0000 C 0 0 1 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 -0.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 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 1.0000 -3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9028 -0.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -0.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 14 22 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 19 12 1 1 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 16 1 1 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 13 1 6 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 22 1 6 0 0 0 23 38 1 0 0 0 0 24 31 2 3 0 0 0 24 34 1 0 0 0 0 25 29 2 3 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 36 2 0 0 0 0 27 28 1 0 0 0 0 27 30 2 3 0 0 0 27 37 1 0 0 0 0 28 31 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	124134
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.28
ALogP	-2.9394
MLogP	3.44
XLogP	3.736
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	147.68
RO5 Violation	0