NPASS drugs

Drug Information

Drug ID:	NPD4737
Drug Name:	Mibampator
Molecular Formula:	C21H30N2O4S2
Canonical SMILES:	C[C@H](c1ccc(cc1)c1ccc(cc1)CCNS(=O)(=O)C)CNS(=O)(=O)C(C)C
Standard InCHI:	InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
Standard InCHIKey:	ULRDYYKSPCRXAJ-KRWDZBQOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4737

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	162
0.1-0.2	1543
0.2-0.3	8273
0.3-0.4	14617
0.4-0.5	5536
0.5-0.6	657
0.6-0.7	93
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	0.75	NPC276699
Intermediate Similarity	0.734	NPC290638
Intermediate Similarity	0.73	NPC60408
Intermediate Similarity	0.7245	NPC119677
Intermediate Similarity	0.7065	NPC229235
Intermediate Similarity	0.7021	NPC122327
Intermediate Similarity	0.7021	NPC113000
Intermediate Similarity	0.7021	NPC112609
Intermediate Similarity	0.7	NPC133162
Remote Similarity	0.6875	NPC139658
Remote Similarity	0.6875	NPC35599
Remote Similarity	0.6832	NPC169016
Remote Similarity	0.6804	NPC325662
Remote Similarity	0.6804	NPC98269
Remote Similarity	0.6759	NPC317400
Remote Similarity	0.675	NPC476440
Remote Similarity	0.6739	NPC267443
Remote Similarity	0.6667	NPC329430
Remote Similarity	0.663	NPC36440
Remote Similarity	0.6562	NPC54269
Remote Similarity	0.6562	NPC244738
Remote Similarity	0.6531	NPC302129
Remote Similarity	0.6526	NPC219246
Remote Similarity	0.6522	NPC198023
Remote Similarity	0.65	NPC159661
Remote Similarity	0.6489	NPC181786
Remote Similarity	0.6458	NPC158028
Remote Similarity	0.6458	NPC135433
Remote Similarity	0.6458	NPC226999
Remote Similarity	0.6458	NPC39799
Remote Similarity	0.6458	NPC1008
Remote Similarity	0.6458	NPC87099
Remote Similarity	0.6458	NPC193578
Remote Similarity	0.6458	NPC280135
Remote Similarity	0.6449	NPC191444
Remote Similarity	0.6413	NPC88566
Remote Similarity	0.6413	NPC113670
Remote Similarity	0.6408	NPC474088
Remote Similarity	0.64	NPC12857
Remote Similarity	0.6389	NPC470926
Remote Similarity	0.6381	NPC258046
Remote Similarity	0.6381	NPC203076
Remote Similarity	0.6355	NPC176858
Remote Similarity	0.6341	NPC254088
Remote Similarity	0.633	NPC473661
Remote Similarity	0.6304	NPC22786
Remote Similarity	0.63	NPC3190
Remote Similarity	0.63	NPC249018
Remote Similarity	0.6277	NPC178527
Remote Similarity	0.6275	NPC315216
Remote Similarity	0.6263	NPC307195
Remote Similarity	0.625	NPC246822
Remote Similarity	0.625	NPC213570
Remote Similarity	0.625	NPC5324
Remote Similarity	0.625	NPC139416
Remote Similarity	0.6216	NPC108339
Remote Similarity	0.6214	NPC231986
Remote Similarity	0.6214	NPC313850
Remote Similarity	0.62	NPC271642
Remote Similarity	0.6196	NPC54368
Remote Similarity	0.6196	NPC248705
Remote Similarity	0.6196	NPC135924
Remote Similarity	0.6196	NPC210849
Remote Similarity	0.6196	NPC246588
Remote Similarity	0.6186	NPC72670
Remote Similarity	0.6174	NPC239854
Remote Similarity	0.617	NPC291066
Remote Similarity	0.617	NPC32312
Remote Similarity	0.617	NPC155172
Remote Similarity	0.6162	NPC258492
Remote Similarity	0.6162	NPC299134
Remote Similarity	0.6162	NPC96835
Remote Similarity	0.6161	NPC25565
Remote Similarity	0.6161	NPC471319
Remote Similarity	0.6161	NPC471320
Remote Similarity	0.6147	NPC172128
Remote Similarity	0.6106	NPC311242
Remote Similarity	0.6106	NPC473501
Remote Similarity	0.6106	NPC475439
Remote Similarity	0.61	NPC98976
Remote Similarity	0.6095	NPC104070
Remote Similarity	0.6087	NPC474582
Remote Similarity	0.6082	NPC473206
Remote Similarity	0.6078	NPC66270
Remote Similarity	0.6078	NPC245896
Remote Similarity	0.6071	NPC303045
Remote Similarity	0.6071	NPC161972
Remote Similarity	0.6064	NPC45756
Remote Similarity	0.6045	NPC32858
Remote Similarity	0.6045	NPC194857
Remote Similarity	0.6042	NPC52330
Remote Similarity	0.6042	NPC6107
Remote Similarity	0.604	NPC110264
Remote Similarity	0.6036	NPC108800
Remote Similarity	0.6033	NPC319579
Remote Similarity	0.6022	NPC45255
Remote Similarity	0.602	NPC263385
Remote Similarity	0.602	NPC251490
Remote Similarity	0.6019	NPC471638
Remote Similarity	0.6019	NPC473031
Remote Similarity	0.6017	NPC474695
Remote Similarity	0.6	NPC14326
Remote Similarity	0.5982	NPC291070
Remote Similarity	0.5982	NPC246757
Remote Similarity	0.5982	NPC469330
Remote Similarity	0.5978	NPC36357
Remote Similarity	0.5978	NPC114327
Remote Similarity	0.5978	NPC8235
Remote Similarity	0.5966	NPC327481
Remote Similarity	0.5963	NPC30445
Remote Similarity	0.5963	NPC12429
Remote Similarity	0.5962	NPC50063
Remote Similarity	0.5962	NPC475573
Remote Similarity	0.5962	NPC475289
Remote Similarity	0.5957	NPC71009
Remote Similarity	0.5957	NPC29680
Remote Similarity	0.5948	NPC469457
Remote Similarity	0.5946	NPC245259
Remote Similarity	0.5938	NPC113837
Remote Similarity	0.5938	NPC289915
Remote Similarity	0.5935	NPC474584
Remote Similarity	0.5932	NPC275467
Remote Similarity	0.5922	NPC103488
Remote Similarity	0.5918	NPC297358
Remote Similarity	0.5909	NPC470877
Remote Similarity	0.5905	NPC242628
Remote Similarity	0.59	NPC212463
Remote Similarity	0.59	NPC1901
Remote Similarity	0.5888	NPC95429
Remote Similarity	0.5882	NPC473418
Remote Similarity	0.5872	NPC53492
Remote Similarity	0.5872	NPC69057
Remote Similarity	0.587	NPC65873
Remote Similarity	0.587	NPC120441
Remote Similarity	0.587	NPC300345
Remote Similarity	0.587	NPC212114
Remote Similarity	0.5865	NPC272260
Remote Similarity	0.5856	NPC159178
Remote Similarity	0.5856	NPC121872
Remote Similarity	0.5856	NPC78041
Remote Similarity	0.5856	NPC471307
Remote Similarity	0.5856	NPC209764
Remote Similarity	0.5856	NPC74936
Remote Similarity	0.5856	NPC141139
Remote Similarity	0.5856	NPC26224
Remote Similarity	0.5851	NPC310758
Remote Similarity	0.5851	NPC150196
Remote Similarity	0.5851	NPC238023
Remote Similarity	0.5841	NPC322040
Remote Similarity	0.5841	NPC7067
Remote Similarity	0.5841	NPC71140
Remote Similarity	0.5833	NPC3210
Remote Similarity	0.5833	NPC473498
Remote Similarity	0.5826	NPC122493
Remote Similarity	0.5826	NPC10781
Remote Similarity	0.5826	NPC293628
Remote Similarity	0.5825	NPC9796
Remote Similarity	0.5816	NPC22760
Remote Similarity	0.581	NPC17408
Remote Similarity	0.581	NPC285716
Remote Similarity	0.581	NPC157055
Remote Similarity	0.5804	NPC226438
Remote Similarity	0.5802	NPC35996
Remote Similarity	0.5798	NPC194390
Remote Similarity	0.5798	NPC113326
Remote Similarity	0.5798	NPC224610
Remote Similarity	0.5798	NPC88267
Remote Similarity	0.5789	NPC215351
Remote Similarity	0.5789	NPC58674
Remote Similarity	0.5789	NPC20142
Remote Similarity	0.5789	NPC200745
Remote Similarity	0.5781	NPC320656
Remote Similarity	0.5776	NPC290515
Remote Similarity	0.5776	NPC303611
Remote Similarity	0.5776	NPC226096
Remote Similarity	0.5776	NPC108606
Remote Similarity	0.5776	NPC164514
Remote Similarity	0.5776	NPC49994
Remote Similarity	0.5769	NPC255345
Remote Similarity	0.5769	NPC71684
Remote Similarity	0.5766	NPC315403
Remote Similarity	0.5766	NPC298115
Remote Similarity	0.5761	NPC269586
Remote Similarity	0.5761	NPC198841
Remote Similarity	0.5758	NPC200936
Remote Similarity	0.575	NPC167336
Remote Similarity	0.5745	NPC147062
Remote Similarity	0.5741	NPC267704
Remote Similarity	0.5729	NPC50266
Remote Similarity	0.5704	NPC328590
Remote Similarity	0.5704	NPC40488
Remote Similarity	0.5702	NPC191215
Remote Similarity	0.5702	NPC45033
Remote Similarity	0.5702	NPC274089
Remote Similarity	0.5702	NPC471309
Remote Similarity	0.5701	NPC73637
Remote Similarity	0.5701	NPC121478
Remote Similarity	0.5701	NPC230068
Remote Similarity	0.569	NPC324569
Remote Similarity	0.569	NPC472788

Drug Structure

NPD4737 OpenBabel08211705272D 31 32 0 0 1 0 0 0 0 0999 V2000 -8.2321 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 0.8660 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 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 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 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 -3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 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 -6.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 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 -6.0000 3.4641 0.0000 N 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 -5.6340 4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 5.1962 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 -6.5000 4.3301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 17 3 1 1 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010056
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.16
ALogP	-1.3063
MLogP	2.89
XLogP	6.332
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	109.1
RO5 Violation	1