NPASS drugs

Drug Information

Drug ID:	NPD8315
Drug Name:	SRX-246
Molecular Formula:	C42H49N5O5
Canonical SMILES:	OC(=N[C@@H](c1ccccc1)C)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)N1CCCCC1
Standard InCHI:	InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1
Standard InCHIKey:	FJUKOXWSIGULLE-JVOQCOEYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8315

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	112
0.1-0.2	807
0.2-0.3	3490
0.3-0.4	12827
0.4-0.5	10982
0.5-0.6	2220
0.6-0.7	368
0.7-0.8	84
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	0.7877	NPC473322
Intermediate Similarity	0.7677	NPC209509
Intermediate Similarity	0.7662	NPC161069
Intermediate Similarity	0.7651	NPC255447
Intermediate Similarity	0.7632	NPC127741
Intermediate Similarity	0.7552	NPC470546
Intermediate Similarity	0.7548	NPC468984
Intermediate Similarity	0.7535	NPC470544
Intermediate Similarity	0.7532	NPC239762
Intermediate Similarity	0.7532	NPC163392
Intermediate Similarity	0.7517	NPC111428
Intermediate Similarity	0.7516	NPC471265
Intermediate Similarity	0.7516	NPC471264
Intermediate Similarity	0.7484	NPC269398
Intermediate Similarity	0.7484	NPC263493
Intermediate Similarity	0.7483	NPC470545
Intermediate Similarity	0.7468	NPC138775
Intermediate Similarity	0.7415	NPC6975
Intermediate Similarity	0.7397	NPC202521
Intermediate Similarity	0.7355	NPC98424
Intermediate Similarity	0.7355	NPC476133
Intermediate Similarity	0.7355	NPC178662
Intermediate Similarity	0.7355	NPC92784
Intermediate Similarity	0.7355	NPC470884
Intermediate Similarity	0.7346	NPC122590
Intermediate Similarity	0.7329	NPC476990
Intermediate Similarity	0.7303	NPC130309
Intermediate Similarity	0.7297	NPC46427
Intermediate Similarity	0.7296	NPC262077
Intermediate Similarity	0.7278	NPC315283
Intermediate Similarity	0.7278	NPC314388
Intermediate Similarity	0.7251	NPC230611
Intermediate Similarity	0.725	NPC225648
Intermediate Similarity	0.725	NPC329761
Intermediate Similarity	0.7233	NPC313867
Intermediate Similarity	0.7233	NPC5620
Intermediate Similarity	0.7233	NPC316008
Intermediate Similarity	0.723	NPC252878
Intermediate Similarity	0.7211	NPC200964
Intermediate Similarity	0.7209	NPC137627
Intermediate Similarity	0.7193	NPC40234
Intermediate Similarity	0.7188	NPC314358
Intermediate Similarity	0.7178	NPC233702
Intermediate Similarity	0.717	NPC476978
Intermediate Similarity	0.717	NPC52748
Intermediate Similarity	0.7168	NPC326407
Intermediate Similarity	0.7168	NPC155506
Intermediate Similarity	0.7168	NPC317725
Intermediate Similarity	0.7168	NPC473402
Intermediate Similarity	0.7168	NPC159767
Intermediate Similarity	0.7162	NPC71684
Intermediate Similarity	0.716	NPC254798
Intermediate Similarity	0.716	NPC2501
Intermediate Similarity	0.7143	NPC145113
Intermediate Similarity	0.7134	NPC473341
Intermediate Similarity	0.7125	NPC322878
Intermediate Similarity	0.7124	NPC200589
Intermediate Similarity	0.7107	NPC176226
Intermediate Similarity	0.7107	NPC139326
Intermediate Similarity	0.7105	NPC319766
Intermediate Similarity	0.7099	NPC105717
Intermediate Similarity	0.7097	NPC287401
Intermediate Similarity	0.7089	NPC476259
Intermediate Similarity	0.7083	NPC471527
Intermediate Similarity	0.7076	NPC294516
Intermediate Similarity	0.7076	NPC107938
Intermediate Similarity	0.7073	NPC162104
Intermediate Similarity	0.707	NPC68865
Intermediate Similarity	0.7055	NPC129666
Intermediate Similarity	0.7055	NPC239357
Intermediate Similarity	0.7051	NPC248283
Intermediate Similarity	0.7045	NPC45037
Intermediate Similarity	0.7044	NPC168113
Intermediate Similarity	0.7044	NPC469426
Intermediate Similarity	0.7044	NPC469427
Intermediate Similarity	0.7039	NPC136453
Intermediate Similarity	0.7032	NPC246079
Intermediate Similarity	0.7025	NPC132636
Intermediate Similarity	0.702	NPC22746
Intermediate Similarity	0.7013	NPC300315
Intermediate Similarity	0.7	NPC471053
Intermediate Similarity	0.7	NPC471051
Intermediate Similarity	0.7	NPC471052
Intermediate Similarity	0.7	NPC197682
Remote Similarity	0.6994	NPC475123
Remote Similarity	0.6994	NPC475204
Remote Similarity	0.6994	NPC471820
Remote Similarity	0.6994	NPC471821
Remote Similarity	0.6993	NPC152850
Remote Similarity	0.6993	NPC71933
Remote Similarity	0.6993	NPC89923
Remote Similarity	0.6993	NPC105114
Remote Similarity	0.6993	NPC239990
Remote Similarity	0.6974	NPC101719
Remote Similarity	0.6971	NPC476227
Remote Similarity	0.6971	NPC473354
Remote Similarity	0.6951	NPC13470
Remote Similarity	0.6948	NPC469666
Remote Similarity	0.6937	NPC476989
Remote Similarity	0.6933	NPC314192
Remote Similarity	0.6933	NPC16188
Remote Similarity	0.6928	NPC286551
Remote Similarity	0.6927	NPC471526
Remote Similarity	0.6914	NPC273755
Remote Similarity	0.6914	NPC306804
Remote Similarity	0.6914	NPC315266
Remote Similarity	0.6909	NPC475168
Remote Similarity	0.6909	NPC7817
Remote Similarity	0.6909	NPC473491
Remote Similarity	0.6908	NPC222466
Remote Similarity	0.689	NPC240848
Remote Similarity	0.6889	NPC294951
Remote Similarity	0.6875	NPC279871
Remote Similarity	0.6875	NPC318930
Remote Similarity	0.6875	NPC317362
Remote Similarity	0.6875	NPC26108
Remote Similarity	0.6864	NPC197743
Remote Similarity	0.6864	NPC297145
Remote Similarity	0.6863	NPC47667
Remote Similarity	0.6863	NPC4974
Remote Similarity	0.6859	NPC157311
Remote Similarity	0.6845	NPC469903
Remote Similarity	0.6836	NPC50016
Remote Similarity	0.6835	NPC141050
Remote Similarity	0.6829	NPC135121
Remote Similarity	0.6824	NPC1390
Remote Similarity	0.6824	NPC14672
Remote Similarity	0.6824	NPC285926
Remote Similarity	0.6824	NPC62104
Remote Similarity	0.6824	NPC315276
Remote Similarity	0.6821	NPC61004
Remote Similarity	0.6815	NPC8761
Remote Similarity	0.6815	NPC44805
Remote Similarity	0.6815	NPC246913
Remote Similarity	0.681	NPC477217
Remote Similarity	0.681	NPC201244
Remote Similarity	0.6803	NPC33742
Remote Similarity	0.6798	NPC473001
Remote Similarity	0.6786	NPC470902
Remote Similarity	0.6784	NPC473003
Remote Similarity	0.6782	NPC328649
Remote Similarity	0.678	NPC471165
Remote Similarity	0.6778	NPC476321
Remote Similarity	0.6774	NPC210950
Remote Similarity	0.6774	NPC199738
Remote Similarity	0.677	NPC268841
Remote Similarity	0.677	NPC46098
Remote Similarity	0.677	NPC307357
Remote Similarity	0.6768	NPC81026
Remote Similarity	0.6765	NPC324850
Remote Similarity	0.6763	NPC63931
Remote Similarity	0.6763	NPC472923
Remote Similarity	0.676	NPC269750
Remote Similarity	0.676	NPC194671
Remote Similarity	0.6755	NPC45777
Remote Similarity	0.6755	NPC477061
Remote Similarity	0.675	NPC43755
Remote Similarity	0.6743	NPC469904
Remote Similarity	0.6735	NPC35850
Remote Similarity	0.6735	NPC276949
Remote Similarity	0.6732	NPC175726
Remote Similarity	0.6732	NPC474082
Remote Similarity	0.6726	NPC262166
Remote Similarity	0.6726	NPC202198
Remote Similarity	0.6725	NPC244336
Remote Similarity	0.6724	NPC254700
Remote Similarity	0.6707	NPC266741
Remote Similarity	0.6705	NPC289776
Remote Similarity	0.6705	NPC46009
Remote Similarity	0.6705	NPC133470
Remote Similarity	0.6705	NPC191863
Remote Similarity	0.6703	NPC473305
Remote Similarity	0.6703	NPC163961
Remote Similarity	0.6687	NPC77905
Remote Similarity	0.6686	NPC469902
Remote Similarity	0.6686	NPC141957
Remote Similarity	0.6685	NPC158277
Remote Similarity	0.6685	NPC477462
Remote Similarity	0.6667	NPC300443
Remote Similarity	0.6667	NPC89831
Remote Similarity	0.6667	NPC169328
Remote Similarity	0.6667	NPC22883
Remote Similarity	0.6667	NPC5719
Remote Similarity	0.6667	NPC473378
Remote Similarity	0.6667	NPC217804
Remote Similarity	0.6667	NPC223207
Remote Similarity	0.6667	NPC473407
Remote Similarity	0.6667	NPC210377
Remote Similarity	0.6647	NPC73655
Remote Similarity	0.6629	NPC290755
Remote Similarity	0.6629	NPC15068
Remote Similarity	0.6629	NPC471771
Remote Similarity	0.6629	NPC304074
Remote Similarity	0.6629	NPC248670
Remote Similarity	0.6628	NPC104345
Remote Similarity	0.6627	NPC56685
Remote Similarity	0.6627	NPC311658
Remote Similarity	0.6623	NPC237420
Remote Similarity	0.6623	NPC310467
Remote Similarity	0.6613	NPC240130

Drug Structure

NPD8315 OpenBabel08211713012D 53 59 0 0 1 0 0 0 0 0999 V2000 3.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -3.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7274 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 5.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0203 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1554 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -0.2941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6948 -0.5507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9319 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4483 2.6730 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 -0.5507 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 0.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 31 2 0 0 0 0 15 31 1 0 0 0 0 16 32 2 0 0 0 0 17 32 1 0 0 0 0 18 33 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 34 1 0 0 0 0 24 44 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 45 1 0 0 0 0 28 38 1 0 0 0 0 29 37 1 0 0 0 0 29 52 1 0 0 0 0 30 1 1 1 0 0 0 30 32 1 0 0 0 0 30 43 1 0 0 0 0 34 44 1 0 0 0 0 35 21 1 6 0 0 0 35 39 1 0 0 0 0 35 46 1 0 0 0 0 36 28 1 1 0 0 0 36 40 1 0 0 0 0 36 46 1 0 0 0 0 37 33 1 6 0 0 0 37 47 1 0 0 0 0 38 45 1 0 0 0 0 38 48 2 0 0 0 0 39 41 1 0 0 0 0 39 47 1 6 0 0 0 40 43 2 3 0 0 0 40 49 1 0 0 0 0 41 46 1 0 0 0 0 41 50 2 0 0 0 0 42 47 1 0 0 0 0 42 51 2 0 0 0 0 42 52 1 0 0 0 0 49 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	703.37
ALogP	-2.878
MLogP	4.98
XLogP	10.234
HDA	10
HBD	1
Rotatable Bonds	14
TPSA	105.99
RO5 Violation	2