NPASS drugs

Drug Information

Drug ID:	NPD8352
Drug Name:	SRX-251
Molecular Formula:	C43H48F3N5O5
Canonical SMILES:	CN(C(=O)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C43H48F3N5O5/c1-47(28-31-14-11-17-33(26-31)43(44,45)46)40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(29-56-42(51)55)32-15-7-3-8-16-32/h2-3,5-8,11-19,26,34-37,39H,4,9-10,20-25,27-29H2,1H3/b19-18+/t35-,36-,37-,39+/m1/s1
Standard InCHIKey:	GOQPVIZMGXUXOL-GRLAPFOSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8352

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	148
0.1-0.2	982
0.2-0.3	4401
0.3-0.4	13810
0.4-0.5	9784
0.5-0.6	1554
0.6-0.7	202
0.7-0.8	9
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	0.719	NPC44805
Intermediate Similarity	0.719	NPC8761
Intermediate Similarity	0.7124	NPC157311
Intermediate Similarity	0.7086	NPC136453
Intermediate Similarity	0.7039	NPC89923
Intermediate Similarity	0.7039	NPC152850
Intermediate Similarity	0.7039	NPC239990
Intermediate Similarity	0.7039	NPC105114
Intermediate Similarity	0.7039	NPC71933
Remote Similarity	0.6993	NPC473322
Remote Similarity	0.698	NPC314192
Remote Similarity	0.6937	NPC161069
Remote Similarity	0.6852	NPC209509
Remote Similarity	0.6795	NPC255447
Remote Similarity	0.6792	NPC127741
Remote Similarity	0.677	NPC269398
Remote Similarity	0.677	NPC263493
Remote Similarity	0.6768	NPC138775
Remote Similarity	0.6728	NPC468984
Remote Similarity	0.6687	NPC471265
Remote Similarity	0.6687	NPC471264
Remote Similarity	0.6667	NPC470546
Remote Similarity	0.6644	NPC470544
Remote Similarity	0.6605	NPC239762
Remote Similarity	0.6605	NPC163392
Remote Similarity	0.66	NPC470545
Remote Similarity	0.6573	NPC473418
Remote Similarity	0.6568	NPC122590
Remote Similarity	0.6566	NPC225648
Remote Similarity	0.6566	NPC329761
Remote Similarity	0.6561	NPC111428
Remote Similarity	0.6558	NPC6975
Remote Similarity	0.6545	NPC5620
Remote Similarity	0.6543	NPC178662
Remote Similarity	0.6543	NPC470884
Remote Similarity	0.6543	NPC476133
Remote Similarity	0.6543	NPC98424
Remote Similarity	0.6543	NPC92784
Remote Similarity	0.6536	NPC202521
Remote Similarity	0.6506	NPC262077
Remote Similarity	0.6485	NPC315283
Remote Similarity	0.6485	NPC476978
Remote Similarity	0.6485	NPC314388
Remote Similarity	0.6478	NPC130309
Remote Similarity	0.6471	NPC476990
Remote Similarity	0.6452	NPC46427
Remote Similarity	0.6446	NPC316008
Remote Similarity	0.6446	NPC313867
Remote Similarity	0.6444	NPC317725
Remote Similarity	0.6444	NPC155506
Remote Similarity	0.6444	NPC159767
Remote Similarity	0.6444	NPC473402
Remote Similarity	0.6444	NPC326407
Remote Similarity	0.6425	NPC230611
Remote Similarity	0.6424	NPC139326
Remote Similarity	0.6412	NPC162104
Remote Similarity	0.6412	NPC233702
Remote Similarity	0.6407	NPC314358
Remote Similarity	0.6391	NPC254798
Remote Similarity	0.6391	NPC129666
Remote Similarity	0.6391	NPC2501
Remote Similarity	0.6389	NPC137627
Remote Similarity	0.6387	NPC252878
Remote Similarity	0.6374	NPC473341
Remote Similarity	0.6369	NPC145113
Remote Similarity	0.6364	NPC168113
Remote Similarity	0.6364	NPC200964
Remote Similarity	0.6352	NPC469666
Remote Similarity	0.6348	NPC107938
Remote Similarity	0.6348	NPC294516
Remote Similarity	0.6345	NPC476198
Remote Similarity	0.6331	NPC105717
Remote Similarity	0.6325	NPC197682
Remote Similarity	0.6323	NPC71684
Remote Similarity	0.6319	NPC475427
Remote Similarity	0.6312	NPC200589
Remote Similarity	0.6309	NPC269340
Remote Similarity	0.6307	NPC73644
Remote Similarity	0.6306	NPC22746
Remote Similarity	0.6306	NPC222466
Remote Similarity	0.6296	NPC287401
Remote Similarity	0.6289	NPC319766
Remote Similarity	0.6287	NPC52748
Remote Similarity	0.628	NPC68865
Remote Similarity	0.6278	NPC40234
Remote Similarity	0.6266	NPC101719
Remote Similarity	0.6265	NPC469427
Remote Similarity	0.6265	NPC469426
Remote Similarity	0.6264	NPC476227
Remote Similarity	0.6258	NPC248283
Remote Similarity	0.6257	NPC472115
Remote Similarity	0.6257	NPC472114
Remote Similarity	0.625	NPC471527
Remote Similarity	0.625	NPC322878
Remote Similarity	0.625	NPC45037
Remote Similarity	0.6242	NPC132636
Remote Similarity	0.6235	NPC257390
Remote Similarity	0.6235	NPC240848
Remote Similarity	0.6235	NPC246079
Remote Similarity	0.6228	NPC176226
Remote Similarity	0.6222	NPC471651
Remote Similarity	0.6211	NPC300315
Remote Similarity	0.6209	NPC239357
Remote Similarity	0.6209	NPC473743
Remote Similarity	0.6205	NPC476259
Remote Similarity	0.6199	NPC13470
Remote Similarity	0.6193	NPC113946
Remote Similarity	0.6188	NPC475204
Remote Similarity	0.6188	NPC475123
Remote Similarity	0.6185	NPC66936
Remote Similarity	0.6185	NPC286551
Remote Similarity	0.618	NPC471052
Remote Similarity	0.618	NPC471051
Remote Similarity	0.618	NPC471053
Remote Similarity	0.6176	NPC135121
Remote Similarity	0.6176	NPC16188
Remote Similarity	0.6175	NPC473354
Remote Similarity	0.6175	NPC317362
Remote Similarity	0.6175	NPC318930
Remote Similarity	0.6175	NPC26108
Remote Similarity	0.6168	NPC476989
Remote Similarity	0.6164	NPC474847
Remote Similarity	0.6163	NPC7817
Remote Similarity	0.6163	NPC475168
Remote Similarity	0.6163	NPC473491
Remote Similarity	0.6154	NPC315266
Remote Similarity	0.615	NPC471526
Remote Similarity	0.614	NPC471820
Remote Similarity	0.614	NPC471821
Remote Similarity	0.6136	NPC297145
Remote Similarity	0.6136	NPC197743
Remote Similarity	0.6135	NPC246913
Remote Similarity	0.6124	NPC225319
Remote Similarity	0.6121	NPC476102
Remote Similarity	0.6121	NPC475318
Remote Similarity	0.6121	NPC474811
Remote Similarity	0.6121	NPC293377
Remote Similarity	0.6121	NPC49577
Remote Similarity	0.6121	NPC475598
Remote Similarity	0.6121	NPC151706
Remote Similarity	0.6121	NPC273907
Remote Similarity	0.6121	NPC76785
Remote Similarity	0.6121	NPC79465
Remote Similarity	0.6121	NPC9687
Remote Similarity	0.6121	NPC474787
Remote Similarity	0.6121	NPC260045
Remote Similarity	0.6121	NPC90194
Remote Similarity	0.6121	NPC118099
Remote Similarity	0.6121	NPC474855
Remote Similarity	0.612	NPC273755
Remote Similarity	0.612	NPC306804
Remote Similarity	0.612	NPC242269
Remote Similarity	0.6117	NPC294951
Remote Similarity	0.6114	NPC469903
Remote Similarity	0.6111	NPC69496
Remote Similarity	0.6108	NPC473001
Remote Similarity	0.6102	NPC104345
Remote Similarity	0.6098	NPC233910
Remote Similarity	0.6098	NPC245836
Remote Similarity	0.6089	NPC472101
Remote Similarity	0.6089	NPC472120
Remote Similarity	0.6087	NPC210950
Remote Similarity	0.6087	NPC279871
Remote Similarity	0.6087	NPC199738
Remote Similarity	0.6085	NPC259626
Remote Similarity	0.6076	NPC84281
Remote Similarity	0.6076	NPC213126
Remote Similarity	0.6076	NPC317474
Remote Similarity	0.6076	NPC291027
Remote Similarity	0.6076	NPC169485
Remote Similarity	0.6067	NPC158854
Remote Similarity	0.6067	NPC473003
Remote Similarity	0.6062	NPC4974
Remote Similarity	0.6059	NPC201244
Remote Similarity	0.6059	NPC477217
Remote Similarity	0.6057	NPC470902
Remote Similarity	0.6056	NPC472923
Remote Similarity	0.6056	NPC63931
Remote Similarity	0.6054	NPC50016
Remote Similarity	0.6048	NPC77992
Remote Similarity	0.6045	NPC324850
Remote Similarity	0.6044	NPC469904
Remote Similarity	0.6042	NPC322598
Remote Similarity	0.6042	NPC473298
Remote Similarity	0.6037	NPC473962
Remote Similarity	0.6034	NPC73655
Remote Similarity	0.6032	NPC2933
Remote Similarity	0.6023	NPC478076
Remote Similarity	0.6023	NPC81026
Remote Similarity	0.6022	NPC61004
Remote Similarity	0.6022	NPC254700
Remote Similarity	0.6022	NPC472106
Remote Similarity	0.6012	NPC268841
Remote Similarity	0.6012	NPC307357
Remote Similarity	0.6012	NPC46098
Remote Similarity	0.6011	NPC476321
Remote Similarity	0.6011	NPC1390
Remote Similarity	0.6011	NPC62104
Remote Similarity	0.6011	NPC46009
Remote Similarity	0.6	NPC158277

Drug Structure

NPD8352 OpenBabel08211713012D 56 62 0 0 1 0 0 0 0 0999 V2000 3.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -8.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -8.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -8.0203 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 -2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 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 1.1790 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 3.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -4.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -5.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -4.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -4.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -2.3449 0.0000 C 0 0 0 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 4.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -5.8296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -0.5507 1.6948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4824 -2.9319 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 2.6730 -1.4483 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 -1.6948 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 -2.0860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -1.8272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 -3.5003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -6.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -3.8978 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 -0.2247 -2.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 30 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 2 0 0 0 0 16 32 1 0 0 0 0 17 33 2 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 48 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 27 38 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 37 1 0 0 0 0 29 56 1 0 0 0 0 33 43 1 0 0 0 0 34 48 1 0 0 0 0 35 19 1 6 0 0 0 35 39 1 0 0 0 0 35 50 1 0 0 0 0 36 27 1 1 0 0 0 36 40 1 0 0 0 0 36 50 1 0 0 0 0 37 32 1 6 0 0 0 37 51 1 0 0 0 0 38 49 1 0 0 0 0 38 52 2 0 0 0 0 39 41 1 0 0 0 0 39 51 1 6 0 0 0 40 47 1 0 0 0 0 40 53 2 0 0 0 0 41 50 1 0 0 0 0 41 54 2 0 0 0 0 42 51 1 0 0 0 0 42 55 2 0 0 0 0 42 56 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	771.36
ALogP	-2.108
MLogP	4.76
XLogP	10.124
HDA	10
HBD	0
Rotatable Bonds	18
TPSA	93.71
RO5 Violation	2