NPASS drugs

Drug Information

Drug ID:	NPD5712
Drug Name:
Molecular Formula:	C23H31NO7S
Canonical SMILES:	O[C@@H](COc1ccccc1)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=NS(=O)(=O)C)O
Standard InCHI:	InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
Standard InCHIKey:	UQZVCDCIMBLVNR-TWYODKAFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5712

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	118
0.1-0.2	732
0.2-0.3	2224
0.3-0.4	7449
0.4-0.5	7165
0.5-0.6	8215
0.6-0.7	4959
0.7-0.8	28
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	0.7375	NPC67080
Intermediate Similarity	0.7284	NPC71205
Intermediate Similarity	0.7241	NPC12022
Intermediate Similarity	0.7241	NPC20287
Intermediate Similarity	0.7241	NPC20404
Intermediate Similarity	0.7241	NPC293641
Intermediate Similarity	0.723	NPC169766
Intermediate Similarity	0.7203	NPC244876
Intermediate Similarity	0.7192	NPC278308
Intermediate Similarity	0.7134	NPC476338
Intermediate Similarity	0.7134	NPC476359
Intermediate Similarity	0.7117	NPC471394
Intermediate Similarity	0.7117	NPC293164
Intermediate Similarity	0.7095	NPC137427
Intermediate Similarity	0.7095	NPC123196
Intermediate Similarity	0.7095	NPC65935
Intermediate Similarity	0.7095	NPC195292
Intermediate Similarity	0.7095	NPC319282
Intermediate Similarity	0.7095	NPC215941
Intermediate Similarity	0.7095	NPC477645
Intermediate Similarity	0.7095	NPC275724
Intermediate Similarity	0.7095	NPC244246
Intermediate Similarity	0.7095	NPC311419
Intermediate Similarity	0.7059	NPC46844
Intermediate Similarity	0.7055	NPC474476
Intermediate Similarity	0.7047	NPC470392
Intermediate Similarity	0.7047	NPC469480
Intermediate Similarity	0.7039	NPC473268
Remote Similarity	0.6982	NPC88378
Remote Similarity	0.6982	NPC211713
Remote Similarity	0.698	NPC142985
Remote Similarity	0.6974	NPC470990
Remote Similarity	0.6959	NPC226661
Remote Similarity	0.6957	NPC178048
Remote Similarity	0.6954	NPC327410
Remote Similarity	0.6928	NPC73422
Remote Similarity	0.6928	NPC310399
Remote Similarity	0.6918	NPC476336
Remote Similarity	0.6914	NPC476335
Remote Similarity	0.6914	NPC51543
Remote Similarity	0.6908	NPC68779
Remote Similarity	0.6908	NPC477210
Remote Similarity	0.6908	NPC176814
Remote Similarity	0.6908	NPC5310
Remote Similarity	0.6908	NPC4982
Remote Similarity	0.6908	NPC300776
Remote Similarity	0.6901	NPC293424
Remote Similarity	0.6897	NPC469927
Remote Similarity	0.6871	NPC87363
Remote Similarity	0.6871	NPC280767
Remote Similarity	0.6867	NPC329743
Remote Similarity	0.6867	NPC209473
Remote Similarity	0.6863	NPC476018
Remote Similarity	0.6863	NPC475029
Remote Similarity	0.6859	NPC477535
Remote Similarity	0.6859	NPC100675
Remote Similarity	0.6859	NPC477537
Remote Similarity	0.6855	NPC212697
Remote Similarity	0.6849	NPC163083
Remote Similarity	0.6839	NPC287068
Remote Similarity	0.6838	NPC194034
Remote Similarity	0.6835	NPC130206
Remote Similarity	0.6829	NPC476364
Remote Similarity	0.6828	NPC201777
Remote Similarity	0.6821	NPC474246
Remote Similarity	0.6821	NPC474143
Remote Similarity	0.6818	NPC71638
Remote Similarity	0.6818	NPC321285
Remote Similarity	0.6818	NPC64230
Remote Similarity	0.6818	NPC472881
Remote Similarity	0.6815	NPC470393
Remote Similarity	0.681	NPC28724
Remote Similarity	0.681	NPC56635
Remote Similarity	0.6809	NPC51345
Remote Similarity	0.68	NPC241354
Remote Similarity	0.6797	NPC34456
Remote Similarity	0.6797	NPC471110
Remote Similarity	0.6792	NPC10302
Remote Similarity	0.6792	NPC105381
Remote Similarity	0.6792	NPC223185
Remote Similarity	0.6791	NPC192596
Remote Similarity	0.6788	NPC317305
Remote Similarity	0.6786	NPC90336
Remote Similarity	0.6783	NPC329980
Remote Similarity	0.678	NPC471395
Remote Similarity	0.6779	NPC470841
Remote Similarity	0.6776	NPC50763
Remote Similarity	0.6774	NPC470397
Remote Similarity	0.6772	NPC197461
Remote Similarity	0.6768	NPC473236
Remote Similarity	0.6763	NPC166837
Remote Similarity	0.6761	NPC19290
Remote Similarity	0.6759	NPC158949
Remote Similarity	0.6757	NPC53305
Remote Similarity	0.6757	NPC257589
Remote Similarity	0.6757	NPC88403
Remote Similarity	0.6757	NPC477213
Remote Similarity	0.6757	NPC3221
Remote Similarity	0.6755	NPC475880
Remote Similarity	0.6755	NPC275538
Remote Similarity	0.6753	NPC475011
Remote Similarity	0.6753	NPC113295
Remote Similarity	0.675	NPC30890
Remote Similarity	0.6748	NPC473966
Remote Similarity	0.6748	NPC475379
Remote Similarity	0.6741	NPC108875
Remote Similarity	0.6741	NPC38079
Remote Similarity	0.6738	NPC114144
Remote Similarity	0.6736	NPC299406
Remote Similarity	0.6735	NPC4181
Remote Similarity	0.6735	NPC164778
Remote Similarity	0.6735	NPC257976
Remote Similarity	0.6735	NPC472888
Remote Similarity	0.6735	NPC242372
Remote Similarity	0.6735	NPC118853
Remote Similarity	0.6732	NPC470871
Remote Similarity	0.6732	NPC106247
Remote Similarity	0.6731	NPC475028
Remote Similarity	0.6731	NPC476025
Remote Similarity	0.6731	NPC107571
Remote Similarity	0.673	NPC313414
Remote Similarity	0.673	NPC239608
Remote Similarity	0.673	NPC46161
Remote Similarity	0.6728	NPC191634
Remote Similarity	0.6716	NPC51633
Remote Similarity	0.6711	NPC84076
Remote Similarity	0.6711	NPC90128
Remote Similarity	0.6711	NPC97870
Remote Similarity	0.6711	NPC303680
Remote Similarity	0.6711	NPC127937
Remote Similarity	0.6711	NPC247018
Remote Similarity	0.6711	NPC307123
Remote Similarity	0.6711	NPC92207
Remote Similarity	0.671	NPC90431
Remote Similarity	0.671	NPC194847
Remote Similarity	0.671	NPC471201
Remote Similarity	0.671	NPC21797
Remote Similarity	0.671	NPC294470
Remote Similarity	0.6708	NPC208507
Remote Similarity	0.6708	NPC472333
Remote Similarity	0.6707	NPC46564
Remote Similarity	0.6707	NPC207346
Remote Similarity	0.6707	NPC476340
Remote Similarity	0.6705	NPC206061
Remote Similarity	0.6691	NPC321670
Remote Similarity	0.669	NPC474874
Remote Similarity	0.669	NPC193193
Remote Similarity	0.669	NPC263835
Remote Similarity	0.6689	NPC939
Remote Similarity	0.6689	NPC273686
Remote Similarity	0.6689	NPC312404
Remote Similarity	0.6688	NPC322021
Remote Similarity	0.6688	NPC195814
Remote Similarity	0.6688	NPC471029
Remote Similarity	0.6688	NPC147379
Remote Similarity	0.6688	NPC474784
Remote Similarity	0.6687	NPC132771
Remote Similarity	0.6687	NPC247221
Remote Similarity	0.6686	NPC96031
Remote Similarity	0.6667	NPC47388
Remote Similarity	0.6667	NPC469425
Remote Similarity	0.6667	NPC477214
Remote Similarity	0.6667	NPC151167
Remote Similarity	0.6667	NPC473133
Remote Similarity	0.6667	NPC298224
Remote Similarity	0.6667	NPC329493
Remote Similarity	0.6667	NPC477212
Remote Similarity	0.6667	NPC123722
Remote Similarity	0.6667	NPC5018
Remote Similarity	0.6667	NPC187826
Remote Similarity	0.6667	NPC109241
Remote Similarity	0.6667	NPC223807
Remote Similarity	0.6667	NPC152796
Remote Similarity	0.6667	NPC114298
Remote Similarity	0.6667	NPC269421
Remote Similarity	0.6667	NPC475213
Remote Similarity	0.6667	NPC472882
Remote Similarity	0.6667	NPC472376
Remote Similarity	0.6667	NPC239302
Remote Similarity	0.6667	NPC477211
Remote Similarity	0.6667	NPC470398
Remote Similarity	0.6667	NPC132308
Remote Similarity	0.6667	NPC474154
Remote Similarity	0.6667	NPC470670
Remote Similarity	0.6667	NPC470160
Remote Similarity	0.6667	NPC319422
Remote Similarity	0.6667	NPC123228
Remote Similarity	0.6667	NPC276466
Remote Similarity	0.6667	NPC275878
Remote Similarity	0.6667	NPC329707
Remote Similarity	0.6667	NPC98804
Remote Similarity	0.6647	NPC326278
Remote Similarity	0.6647	NPC478055
Remote Similarity	0.6646	NPC282291
Remote Similarity	0.6646	NPC475063
Remote Similarity	0.6646	NPC79908
Remote Similarity	0.6646	NPC475044
Remote Similarity	0.6646	NPC51181
Remote Similarity	0.6646	NPC166137
Remote Similarity	0.6646	NPC136649

Drug Structure

NPD5712 OpenBabel08211708292D 35 36 0 0 1 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6463 -5.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 -5.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2862 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 -5.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -2.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3080 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -3.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -3.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -4.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 -0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 13 1 6 0 0 0 17 25 1 0 0 0 0 18 31 1 0 0 0 0 19 11 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 14 1 6 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 1 0 0 0 23 24 2 3 0 0 0 23 28 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001589
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5312153
ChEBI
CAS Number

Drug Properties

Molecular Weight	465.18
ALogP	-1.894
MLogP	3
XLogP	2.623
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	141.87
RO5 Violation	1