NPASS drugs

Drug Information

Drug ID:	NPD3648
Drug Name:
Molecular Formula:	C19H27NO4S
Canonical SMILES:	OC[C@@](c1ccccc1)(C(=O)O[C@H]1CN2CCC1CC2)CC[S@@](=O)C
Standard InCHI:	InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19-,25-/m0/s1
Standard InCHIKey:	VGXACJMXDYPFDB-KMEZTADASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3648

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	82
0.1-0.2	527
0.2-0.3	1468
0.3-0.4	5619
0.4-0.5	17191
0.5-0.6	5630
0.6-0.7	359
0.7-0.8	9
0.8-0.85	5
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	0.8	NPC84281
Intermediate Similarity	0.8	NPC213126
Intermediate Similarity	0.8	NPC291027
Intermediate Similarity	0.8	NPC317474
Intermediate Similarity	0.8	NPC169485
Intermediate Similarity	0.7986	NPC69496
Intermediate Similarity	0.7943	NPC233910
Intermediate Similarity	0.7943	NPC245836
Intermediate Similarity	0.7692	NPC158854
Intermediate Similarity	0.7448	NPC313663
Intermediate Similarity	0.7447	NPC474847
Intermediate Similarity	0.7134	NPC286551
Intermediate Similarity	0.7092	NPC80150
Intermediate Similarity	0.7034	NPC65310
Remote Similarity	0.6987	NPC105717
Remote Similarity	0.6853	NPC478015
Remote Similarity	0.6853	NPC478014
Remote Similarity	0.6853	NPC190663
Remote Similarity	0.6853	NPC478016
Remote Similarity	0.6853	NPC302169
Remote Similarity	0.6831	NPC310467
Remote Similarity	0.6815	NPC145113
Remote Similarity	0.6797	NPC281104
Remote Similarity	0.6781	NPC285394
Remote Similarity	0.6774	NPC161069
Remote Similarity	0.6761	NPC169328
Remote Similarity	0.6759	NPC160493
Remote Similarity	0.6753	NPC239762
Remote Similarity	0.6753	NPC163392
Remote Similarity	0.6732	NPC478140
Remote Similarity	0.6711	NPC103605
Remote Similarity	0.6711	NPC81092
Remote Similarity	0.6646	NPC162104
Remote Similarity	0.6644	NPC152850
Remote Similarity	0.6644	NPC105114
Remote Similarity	0.6644	NPC89923
Remote Similarity	0.6644	NPC239990
Remote Similarity	0.6644	NPC71933
Remote Similarity	0.6621	NPC477061
Remote Similarity	0.6621	NPC45777
Remote Similarity	0.662	NPC188010
Remote Similarity	0.6604	NPC138775
Remote Similarity	0.6582	NPC322878
Remote Similarity	0.6582	NPC5620
Remote Similarity	0.6581	NPC477557
Remote Similarity	0.6577	NPC136453
Remote Similarity	0.657	NPC317362
Remote Similarity	0.657	NPC318930
Remote Similarity	0.6561	NPC57976
Remote Similarity	0.6547	NPC65855
Remote Similarity	0.6547	NPC292758
Remote Similarity	0.6544	NPC19136
Remote Similarity	0.6538	NPC268841
Remote Similarity	0.6538	NPC46098
Remote Similarity	0.6538	NPC307357
Remote Similarity	0.6531	NPC26285
Remote Similarity	0.6519	NPC476978
Remote Similarity	0.6519	NPC471516
Remote Similarity	0.6516	NPC127741
Remote Similarity	0.6513	NPC157311
Remote Similarity	0.651	NPC47667
Remote Similarity	0.6507	NPC475827
Remote Similarity	0.6507	NPC474223
Remote Similarity	0.65	NPC329761
Remote Similarity	0.65	NPC225648
Remote Similarity	0.6479	NPC172525
Remote Similarity	0.6478	NPC471680
Remote Similarity	0.6474	NPC326407
Remote Similarity	0.6474	NPC317725
Remote Similarity	0.6471	NPC8761
Remote Similarity	0.6471	NPC44805
Remote Similarity	0.6466	NPC477767
Remote Similarity	0.6464	NPC477526
Remote Similarity	0.6456	NPC176226
Remote Similarity	0.6449	NPC94751
Remote Similarity	0.6449	NPC142326
Remote Similarity	0.6437	NPC476441
Remote Similarity	0.6433	NPC476259
Remote Similarity	0.6429	NPC73644
Remote Similarity	0.642	NPC94602
Remote Similarity	0.642	NPC283783
Remote Similarity	0.642	NPC129666
Remote Similarity	0.6418	NPC271475
Remote Similarity	0.6418	NPC322598
Remote Similarity	0.6402	NPC473341
Remote Similarity	0.64	NPC4974
Remote Similarity	0.64	NPC317163
Remote Similarity	0.6398	NPC135121
Remote Similarity	0.6395	NPC474222
Remote Similarity	0.6395	NPC475804
Remote Similarity	0.6392	NPC269398
Remote Similarity	0.6392	NPC263493
Remote Similarity	0.6391	NPC471051
Remote Similarity	0.6391	NPC471052
Remote Similarity	0.6391	NPC471053
Remote Similarity	0.6377	NPC476198
Remote Similarity	0.6376	NPC474254
Remote Similarity	0.6376	NPC474159
Remote Similarity	0.637	NPC237420
Remote Similarity	0.6364	NPC246913
Remote Similarity	0.6364	NPC246079
Remote Similarity	0.6352	NPC139326
Remote Similarity	0.6346	NPC118099
Remote Similarity	0.6346	NPC9687
Remote Similarity	0.6346	NPC474855
Remote Similarity	0.6346	NPC476102
Remote Similarity	0.6346	NPC90194
Remote Similarity	0.6346	NPC76785
Remote Similarity	0.6346	NPC475598
Remote Similarity	0.6346	NPC273907
Remote Similarity	0.6346	NPC260045
Remote Similarity	0.6346	NPC151706
Remote Similarity	0.6346	NPC474811
Remote Similarity	0.6346	NPC293377
Remote Similarity	0.6346	NPC475318
Remote Similarity	0.6346	NPC474787
Remote Similarity	0.6346	NPC49577
Remote Similarity	0.6346	NPC79465
Remote Similarity	0.6331	NPC329705
Remote Similarity	0.6331	NPC474111
Remote Similarity	0.6322	NPC476425
Remote Similarity	0.6319	NPC2501
Remote Similarity	0.6306	NPC68865
Remote Similarity	0.6303	NPC122590
Remote Similarity	0.6298	NPC4910
Remote Similarity	0.6292	NPC309692
Remote Similarity	0.6286	NPC20485
Remote Similarity	0.6279	NPC322387
Remote Similarity	0.6275	NPC213969
Remote Similarity	0.6275	NPC40488
Remote Similarity	0.6275	NPC472413
Remote Similarity	0.6275	NPC116057
Remote Similarity	0.6275	NPC469666
Remote Similarity	0.6275	NPC165726
Remote Similarity	0.6273	NPC209509
Remote Similarity	0.6273	NPC477217
Remote Similarity	0.6273	NPC201244
Remote Similarity	0.6272	NPC471527
Remote Similarity	0.6267	NPC35996
Remote Similarity	0.626	NPC86670
Remote Similarity	0.626	NPC70940
Remote Similarity	0.626	NPC274455
Remote Similarity	0.6259	NPC321670
Remote Similarity	0.6259	NPC471186
Remote Similarity	0.6259	NPC67043
Remote Similarity	0.6257	NPC477527
Remote Similarity	0.6257	NPC477159
Remote Similarity	0.625	NPC197682
Remote Similarity	0.625	NPC29285
Remote Similarity	0.625	NPC275576
Remote Similarity	0.6242	NPC314192
Remote Similarity	0.6233	NPC212891
Remote Similarity	0.623	NPC469437
Remote Similarity	0.6229	NPC306804
Remote Similarity	0.6229	NPC137627
Remote Similarity	0.6225	NPC138798
Remote Similarity	0.6225	NPC307020
Remote Similarity	0.6212	NPC141607
Remote Similarity	0.6212	NPC187725
Remote Similarity	0.6211	NPC475128
Remote Similarity	0.6209	NPC472706
Remote Similarity	0.6209	NPC169913
Remote Similarity	0.6209	NPC329731
Remote Similarity	0.6209	NPC199738
Remote Similarity	0.6209	NPC319766
Remote Similarity	0.6209	NPC210950
Remote Similarity	0.6204	NPC228400
Remote Similarity	0.6204	NPC214200
Remote Similarity	0.6203	NPC208725
Remote Similarity	0.6203	NPC471265
Remote Similarity	0.6203	NPC471264
Remote Similarity	0.6201	NPC476428
Remote Similarity	0.6199	NPC476750
Remote Similarity	0.6196	NPC328824
Remote Similarity	0.6196	NPC260194
Remote Similarity	0.6194	NPC183722
Remote Similarity	0.6193	NPC155506
Remote Similarity	0.6193	NPC279871
Remote Similarity	0.6193	NPC476227
Remote Similarity	0.6193	NPC159767
Remote Similarity	0.619	NPC473297
Remote Similarity	0.619	NPC45794
Remote Similarity	0.619	NPC254088
Remote Similarity	0.6188	NPC469427
Remote Similarity	0.6188	NPC239770
Remote Similarity	0.6188	NPC150712
Remote Similarity	0.6188	NPC469426
Remote Similarity	0.6188	NPC168113
Remote Similarity	0.6185	NPC294516
Remote Similarity	0.6185	NPC107938
Remote Similarity	0.6184	NPC477249
Remote Similarity	0.6184	NPC477248
Remote Similarity	0.6184	NPC472414
Remote Similarity	0.6183	NPC9822
Remote Similarity	0.6181	NPC477475
Remote Similarity	0.6181	NPC477476
Remote Similarity	0.6181	NPC273814
Remote Similarity	0.6178	NPC477680
Remote Similarity	0.6178	NPC64897
Remote Similarity	0.6178	NPC90693

Drug Structure

NPD3648 OpenBabel08211703112D 26 28 0 0 1 0 0 0 0 0999 V2000 -1.3499 3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -2.3207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -1.3207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3617 -1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5568 -1.3207 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.5675 -0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -2.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 1.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.0734 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -2.5675 0.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 1 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 9 1 6 0 0 0 21 26 1 0 0 0 0 23 25 2 0 0 0 0 25 1 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DCL000957
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9690123
ChEBI
CAS Number

Drug Properties

Molecular Weight	365.17
ALogP	-1.9458
MLogP	2.89
XLogP	2.123
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	86.05
RO5 Violation	0