NPASS drugs

Drug Information

Drug ID:	NPD2635
Drug Name:
Molecular Formula:	C17H25FN2O4S
Canonical SMILES:	O=C[C@@H](N=C([C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)F)O)CC(C)C
Standard InCHI:	InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
Standard InCHIKey:	WSJWUIDLGZAXID-HOCLYGCPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2635

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	54
0.1-0.2	850
0.2-0.3	7493
0.3-0.4	17871
0.4-0.5	4027
0.5-0.6	518
0.6-0.7	74
0.7-0.8	3
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	0.7143	NPC327481
Intermediate Similarity	0.7073	NPC474584
Intermediate Similarity	0.7008	NPC314992
Remote Similarity	0.6929	NPC254088
Remote Similarity	0.685	NPC2265
Remote Similarity	0.681	NPC317400
Remote Similarity	0.6774	NPC319579
Remote Similarity	0.6772	NPC197470
Remote Similarity	0.6742	NPC35996
Remote Similarity	0.672	NPC329011
Remote Similarity	0.6667	NPC273814
Remote Similarity	0.6612	NPC164859
Remote Similarity	0.6604	NPC35599
Remote Similarity	0.6538	NPC476440
Remote Similarity	0.6538	NPC169328
Remote Similarity	0.6525	NPC25565
Remote Similarity	0.6489	NPC310467
Remote Similarity	0.6489	NPC237420
Remote Similarity	0.6471	NPC473501
Remote Similarity	0.6471	NPC475439
Remote Similarity	0.6466	NPC71684
Remote Similarity	0.6454	NPC314835
Remote Similarity	0.6423	NPC113326
Remote Similarity	0.6423	NPC88267
Remote Similarity	0.6423	NPC194390
Remote Similarity	0.6423	NPC224610
Remote Similarity	0.6364	NPC12730
Remote Similarity	0.6357	NPC32858
Remote Similarity	0.6357	NPC194857
Remote Similarity	0.635	NPC477937
Remote Similarity	0.6336	NPC239357
Remote Similarity	0.6303	NPC161972
Remote Similarity	0.6303	NPC303045
Remote Similarity	0.6288	NPC470545
Remote Similarity	0.6269	NPC478014
Remote Similarity	0.6269	NPC478016
Remote Similarity	0.6269	NPC478015
Remote Similarity	0.625	NPC6975
Remote Similarity	0.6241	NPC470546
Remote Similarity	0.6212	NPC470544
Remote Similarity	0.6198	NPC122493
Remote Similarity	0.6198	NPC10781
Remote Similarity	0.6198	NPC293628
Remote Similarity	0.6198	NPC324569
Remote Similarity	0.6186	NPC245259
Remote Similarity	0.6159	NPC101719
Remote Similarity	0.6159	NPC47667
Remote Similarity	0.6148	NPC80150
Remote Similarity	0.6148	NPC476183
Remote Similarity	0.6148	NPC477061
Remote Similarity	0.6148	NPC45777
Remote Similarity	0.6148	NPC200964
Remote Similarity	0.6148	NPC190663
Remote Similarity	0.6136	NPC188010
Remote Similarity	0.6127	NPC326966
Remote Similarity	0.6111	NPC67043
Remote Similarity	0.6107	NPC314114
Remote Similarity	0.6107	NPC276949
Remote Similarity	0.6107	NPC35850
Remote Similarity	0.6103	NPC202521
Remote Similarity	0.6103	NPC476184
Remote Similarity	0.6103	NPC476281
Remote Similarity	0.6087	NPC222466
Remote Similarity	0.6083	NPC471309
Remote Similarity	0.608	NPC202613
Remote Similarity	0.608	NPC471317
Remote Similarity	0.6068	NPC325441
Remote Similarity	0.6066	NPC311242
Remote Similarity	0.6061	NPC33742
Remote Similarity	0.6058	NPC160493
Remote Similarity	0.605	NPC226438
Remote Similarity	0.6043	NPC4974
Remote Similarity	0.6042	NPC141050
Remote Similarity	0.604	NPC322878
Remote Similarity	0.6033	NPC58674
Remote Similarity	0.6029	NPC476990
Remote Similarity	0.6014	NPC476278
Remote Similarity	0.5986	NPC300315
Remote Similarity	0.5986	NPC325651
Remote Similarity	0.5983	NPC471638
Remote Similarity	0.5974	NPC286551
Remote Similarity	0.5971	NPC476260
Remote Similarity	0.5971	NPC476241
Remote Similarity	0.5971	NPC22746
Remote Similarity	0.5966	NPC172128
Remote Similarity	0.5966	NPC258627
Remote Similarity	0.5957	NPC319766
Remote Similarity	0.5956	NPC283760
Remote Similarity	0.5944	NPC130309
Remote Similarity	0.5942	NPC252878
Remote Similarity	0.5933	NPC315266
Remote Similarity	0.5932	NPC12429
Remote Similarity	0.5929	NPC476179
Remote Similarity	0.5929	NPC476125
Remote Similarity	0.5918	NPC132636
Remote Similarity	0.5915	NPC111428
Remote Similarity	0.5906	NPC275467
Remote Similarity	0.5903	NPC246913
Remote Similarity	0.5899	NPC46427
Remote Similarity	0.5882	NPC470877
Remote Similarity	0.5852	NPC285926
Remote Similarity	0.5852	NPC315276
Remote Similarity	0.5852	NPC14672
Remote Similarity	0.5833	NPC141139
Remote Similarity	0.5833	NPC74936
Remote Similarity	0.5833	NPC159178
Remote Similarity	0.5833	NPC121872
Remote Similarity	0.5833	NPC78041
Remote Similarity	0.5833	NPC471307
Remote Similarity	0.5833	NPC209764
Remote Similarity	0.5827	NPC474862
Remote Similarity	0.5827	NPC27581
Remote Similarity	0.5826	NPC14326
Remote Similarity	0.5814	NPC474804
Remote Similarity	0.5814	NPC274089
Remote Similarity	0.5814	NPC130898
Remote Similarity	0.5814	NPC191215
Remote Similarity	0.5814	NPC474973
Remote Similarity	0.5812	NPC3210
Remote Similarity	0.5811	NPC89489
Remote Similarity	0.5806	NPC472788
Remote Similarity	0.5804	NPC311753
Remote Similarity	0.5804	NPC473322
Remote Similarity	0.5802	NPC190955
Remote Similarity	0.58	NPC91953
Remote Similarity	0.58	NPC77905
Remote Similarity	0.58	NPC468984
Remote Similarity	0.5786	NPC175726
Remote Similarity	0.5786	NPC474082
Remote Similarity	0.5764	NPC200589
Remote Similarity	0.5762	NPC52748
Remote Similarity	0.5753	NPC287401
Remote Similarity	0.5743	NPC68865
Remote Similarity	0.5743	NPC127741
Remote Similarity	0.5743	NPC471264
Remote Similarity	0.5743	NPC471265
Remote Similarity	0.5743	NPC6570
Remote Similarity	0.5736	NPC143516
Remote Similarity	0.5736	NPC211551
Remote Similarity	0.5734	NPC210950
Remote Similarity	0.5734	NPC199738
Remote Similarity	0.5733	NPC197921
Remote Similarity	0.5724	NPC255447
Remote Similarity	0.5714	NPC248283
Remote Similarity	0.5714	NPC105717
Remote Similarity	0.5714	NPC302129
Remote Similarity	0.5706	NPC313375
Remote Similarity	0.5706	NPC314725
Remote Similarity	0.5705	NPC476133
Remote Similarity	0.5705	NPC287358
Remote Similarity	0.5705	NPC92784
Remote Similarity	0.5705	NPC470884
Remote Similarity	0.5705	NPC178662
Remote Similarity	0.5705	NPC300443
Remote Similarity	0.5705	NPC98424
Remote Similarity	0.5704	NPC474479
Remote Similarity	0.5702	NPC316108
Remote Similarity	0.5695	NPC469360
Remote Similarity	0.5694	NPC469666
Remote Similarity	0.5694	NPC296712
Remote Similarity	0.5692	NPC471447
Remote Similarity	0.5692	NPC473498
Remote Similarity	0.5692	NPC45033
Remote Similarity	0.5691	NPC291070
Remote Similarity	0.5691	NPC246757
Remote Similarity	0.5685	NPC246079
Remote Similarity	0.568	NPC33168
Remote Similarity	0.5677	NPC283783
Remote Similarity	0.5674	NPC472415
Remote Similarity	0.5669	NPC328793
Remote Similarity	0.5669	NPC469457
Remote Similarity	0.5669	NPC473341
Remote Similarity	0.5667	NPC239762
Remote Similarity	0.5667	NPC268841
Remote Similarity	0.5667	NPC163392
Remote Similarity	0.5667	NPC476259
Remote Similarity	0.5667	NPC46098
Remote Similarity	0.5667	NPC307357
Remote Similarity	0.5662	NPC235421
Remote Similarity	0.5662	NPC317254
Remote Similarity	0.5655	NPC478147
Remote Similarity	0.5652	NPC471527
Remote Similarity	0.5649	NPC311658
Remote Similarity	0.5641	NPC7817
Remote Similarity	0.5641	NPC475168
Remote Similarity	0.5635	NPC303611
Remote Similarity	0.5635	NPC322598
Remote Similarity	0.5635	NPC226096
Remote Similarity	0.5635	NPC108606
Remote Similarity	0.5635	NPC164514
Remote Similarity	0.5635	NPC290515
Remote Similarity	0.563	NPC476048
Remote Similarity	0.5629	NPC263493
Remote Similarity	0.5629	NPC168113
Remote Similarity	0.5629	NPC269398
Remote Similarity	0.5613	NPC471821
Remote Similarity	0.5613	NPC471820
Remote Similarity	0.5612	NPC319950
Remote Similarity	0.561	NPC265521
Remote Similarity	0.561	NPC323164

Drug Structure

NPD2635 OpenBabel08211702172D 27 27 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 -2.5000 0.8660 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 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 1.7321 4.0000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 1.0000 -0.0000 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 13 18 1 0 0 0 0 14 9 1 6 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 12 1 6 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 3 0 0 0 17 22 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9885817
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.15
ALogP	0.3564
MLogP	2.45
XLogP	3.519
HDA	6
HBD	2
Rotatable Bonds	15
TPSA	104.21
RO5 Violation	0