NPASS drugs

Drug Information

Drug ID:	NPD7600
Drug Name:	SLV 306
Molecular Formula:	C31H38N2O6
Canonical SMILES:	CCOC(=O)[C@@H](CC1(CCCC1)C(=N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)O)CCc1ccccc1
Standard InCHI:	InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1
Standard InCHIKey:	XMQODGUTLZXUGZ-RPBOFIJWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7600

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	125
0.1-0.2	734
0.2-0.3	2365
0.3-0.4	11265
0.4-0.5	12849
0.5-0.6	2553
0.6-0.7	929
0.7-0.8	70
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	0.7707	NPC161069
Intermediate Similarity	0.7697	NPC104345
Intermediate Similarity	0.7605	NPC474058
Intermediate Similarity	0.7516	NPC138775
Intermediate Similarity	0.7443	NPC11149
Intermediate Similarity	0.7423	NPC254798
Intermediate Similarity	0.7412	NPC189116
Intermediate Similarity	0.7396	NPC68650
Intermediate Similarity	0.7299	NPC355
Intermediate Similarity	0.7296	NPC287358
Intermediate Similarity	0.7284	NPC5620
Intermediate Similarity	0.7284	NPC209509
Intermediate Similarity	0.7267	NPC472106
Intermediate Similarity	0.7258	NPC475559
Intermediate Similarity	0.7258	NPC302548
Intermediate Similarity	0.7257	NPC285622
Intermediate Similarity	0.7251	NPC472101
Intermediate Similarity	0.7251	NPC472120
Intermediate Similarity	0.7238	NPC282092
Intermediate Similarity	0.7216	NPC13367
Intermediate Similarity	0.7205	NPC269398
Intermediate Similarity	0.7205	NPC263493
Intermediate Similarity	0.7193	NPC143457
Intermediate Similarity	0.7193	NPC201424
Intermediate Similarity	0.7182	NPC307396
Intermediate Similarity	0.7181	NPC470545
Intermediate Similarity	0.7176	NPC211525
Intermediate Similarity	0.7176	NPC153694
Intermediate Similarity	0.7135	NPC97380
Intermediate Similarity	0.7135	NPC263709
Intermediate Similarity	0.7135	NPC310403
Intermediate Similarity	0.7135	NPC148468
Intermediate Similarity	0.7135	NPC63210
Intermediate Similarity	0.7135	NPC243673
Intermediate Similarity	0.7133	NPC470546
Intermediate Similarity	0.7126	NPC472115
Intermediate Similarity	0.7126	NPC278887
Intermediate Similarity	0.7126	NPC472114
Intermediate Similarity	0.7125	NPC127741
Intermediate Similarity	0.712	NPC473298
Intermediate Similarity	0.7118	NPC29285
Intermediate Similarity	0.7115	NPC473322
Intermediate Similarity	0.7114	NPC470544
Intermediate Similarity	0.7111	NPC475962
Intermediate Similarity	0.7108	NPC129666
Intermediate Similarity	0.7108	NPC212799
Intermediate Similarity	0.7101	NPC478076
Intermediate Similarity	0.7093	NPC472102
Intermediate Similarity	0.7093	NPC309531
Intermediate Similarity	0.7089	NPC246079
Intermediate Similarity	0.7083	NPC122590
Intermediate Similarity	0.7076	NPC113946
Intermediate Similarity	0.7069	NPC470069
Intermediate Similarity	0.7069	NPC52059
Intermediate Similarity	0.7062	NPC21752
Intermediate Similarity	0.7062	NPC210415
Intermediate Similarity	0.7062	NPC276993
Intermediate Similarity	0.7062	NPC181138
Intermediate Similarity	0.7062	NPC298851
Intermediate Similarity	0.7062	NPC293255
Intermediate Similarity	0.7055	NPC197682
Intermediate Similarity	0.7055	NPC139326
Intermediate Similarity	0.7052	NPC472117
Intermediate Similarity	0.7037	NPC239762
Intermediate Similarity	0.7037	NPC163392
Intermediate Similarity	0.7033	NPC245741
Intermediate Similarity	0.703	NPC262077
Intermediate Similarity	0.7022	NPC469938
Intermediate Similarity	0.7012	NPC476978
Intermediate Similarity	0.7	NPC281049
Remote Similarity	0.6994	NPC168113
Remote Similarity	0.6994	NPC315051
Remote Similarity	0.6994	NPC225319
Remote Similarity	0.6993	NPC71684
Remote Similarity	0.6989	NPC473763
Remote Similarity	0.6989	NPC117244
Remote Similarity	0.6989	NPC276430
Remote Similarity	0.6988	NPC145113
Remote Similarity	0.6982	NPC66936
Remote Similarity	0.6975	NPC178662
Remote Similarity	0.6975	NPC476133
Remote Similarity	0.6975	NPC98424
Remote Similarity	0.6975	NPC92784
Remote Similarity	0.6975	NPC132636
Remote Similarity	0.6975	NPC470884
Remote Similarity	0.6973	NPC284706
Remote Similarity	0.6963	NPC475489
Remote Similarity	0.6959	NPC473297
Remote Similarity	0.6959	NPC161827
Remote Similarity	0.6954	NPC471051
Remote Similarity	0.6954	NPC289776
Remote Similarity	0.6954	NPC471052
Remote Similarity	0.6954	NPC471053
Remote Similarity	0.6954	NPC191863
Remote Similarity	0.6954	NPC133470
Remote Similarity	0.6951	NPC176226
Remote Similarity	0.6951	NPC470301
Remote Similarity	0.6946	NPC105717
Remote Similarity	0.6946	NPC478039
Remote Similarity	0.6939	NPC478158
Remote Similarity	0.6927	NPC477462
Remote Similarity	0.6923	NPC101719
Remote Similarity	0.6918	NPC255447
Remote Similarity	0.6914	NPC68865
Remote Similarity	0.6914	NPC471265
Remote Similarity	0.6914	NPC471264
Remote Similarity	0.6905	NPC2501
Remote Similarity	0.6903	NPC6975
Remote Similarity	0.6901	NPC469903
Remote Similarity	0.6899	NPC111428
Remote Similarity	0.6895	NPC90967
Remote Similarity	0.6889	NPC476441
Remote Similarity	0.6886	NPC329761
Remote Similarity	0.6886	NPC225648
Remote Similarity	0.6885	NPC477159
Remote Similarity	0.6872	NPC476425
Remote Similarity	0.6872	NPC96901
Remote Similarity	0.6868	NPC39822
Remote Similarity	0.6865	NPC94752
Remote Similarity	0.6859	NPC222466
Remote Similarity	0.6857	NPC286871
Remote Similarity	0.6835	NPC239990
Remote Similarity	0.6835	NPC89923
Remote Similarity	0.6835	NPC71933
Remote Similarity	0.6835	NPC105114
Remote Similarity	0.6835	NPC152850
Remote Similarity	0.6831	NPC113626
Remote Similarity	0.6829	NPC476259
Remote Similarity	0.6828	NPC472323
Remote Similarity	0.6828	NPC181928
Remote Similarity	0.6818	NPC200964
Remote Similarity	0.6811	NPC472209
Remote Similarity	0.6807	NPC52748
Remote Similarity	0.68	NPC35850
Remote Similarity	0.68	NPC276949
Remote Similarity	0.6798	NPC469462
Remote Similarity	0.6796	NPC129624
Remote Similarity	0.6793	NPC143533
Remote Similarity	0.6789	NPC57994
Remote Similarity	0.6789	NPC289299
Remote Similarity	0.6786	NPC135121
Remote Similarity	0.6784	NPC286551
Remote Similarity	0.6774	NPC202521
Remote Similarity	0.6772	NPC136453
Remote Similarity	0.6768	NPC122553
Remote Similarity	0.6766	NPC478157
Remote Similarity	0.6766	NPC313867
Remote Similarity	0.6766	NPC316008
Remote Similarity	0.6765	NPC475168
Remote Similarity	0.6765	NPC7817
Remote Similarity	0.6761	NPC176983
Remote Similarity	0.6758	NPC14849
Remote Similarity	0.6758	NPC234987
Remote Similarity	0.6755	NPC33742
Remote Similarity	0.675	NPC200589
Remote Similarity	0.6746	NPC471820
Remote Similarity	0.6746	NPC471821
Remote Similarity	0.6744	NPC470902
Remote Similarity	0.6743	NPC469902
Remote Similarity	0.6743	NPC154478
Remote Similarity	0.6742	NPC214960
Remote Similarity	0.6742	NPC279527
Remote Similarity	0.6736	NPC106118
Remote Similarity	0.6727	NPC307357
Remote Similarity	0.6727	NPC46098
Remote Similarity	0.6727	NPC268841
Remote Similarity	0.6726	NPC314358
Remote Similarity	0.6724	NPC63370
Remote Similarity	0.6724	NPC84317
Remote Similarity	0.6724	NPC36836
Remote Similarity	0.6721	NPC131450
Remote Similarity	0.6721	NPC219336
Remote Similarity	0.6721	NPC475094
Remote Similarity	0.6721	NPC147298
Remote Similarity	0.6721	NPC99043
Remote Similarity	0.6721	NPC218594
Remote Similarity	0.6721	NPC182057
Remote Similarity	0.672	NPC469460
Remote Similarity	0.6719	NPC471199
Remote Similarity	0.6716	NPC54744
Remote Similarity	0.671	NPC476990
Remote Similarity	0.6709	NPC474926
Remote Similarity	0.6708	NPC157311
Remote Similarity	0.6708	NPC130309
Remote Similarity	0.6707	NPC315283
Remote Similarity	0.6707	NPC314388
Remote Similarity	0.6705	NPC73644
Remote Similarity	0.6702	NPC34717
Remote Similarity	0.6688	NPC220698
Remote Similarity	0.6688	NPC310467
Remote Similarity	0.6687	NPC469426
Remote Similarity	0.6687	NPC248283
Remote Similarity	0.6687	NPC469427
Remote Similarity	0.6686	NPC473341
Remote Similarity	0.6686	NPC222029
Remote Similarity	0.6685	NPC477976
Remote Similarity	0.6685	NPC15840
Remote Similarity	0.6685	NPC469896
Remote Similarity	0.6685	NPC251212
Remote Similarity	0.6685	NPC139085

Drug Structure

NPD7600 OpenBabel08211712022D 41 44 0 0 1 0 0 0 0 0999 V2000 2.4088 2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -2.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 -3.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -0.2575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4088 -1.1235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.1235 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 -1.9111 0.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 0.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 2.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -2.8555 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 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 26 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 31 1 0 0 0 0 19 31 1 0 0 0 0 20 24 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 15 1 6 0 0 0 24 29 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	DCL000230
DrugBank	DB05796
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3038505
ChEBI
CAS Number	182821-27-8

Drug Properties

Molecular Weight	534.27
ALogP	-1.6056
MLogP	3.99
XLogP	7.529
HDA	8
HBD	2
Rotatable Bonds	15
TPSA	116.5
RO5 Violation	2