NPASS drugs

Drug Information

Drug ID:	NPD2943
Drug Name:
Molecular Formula:	C18H21F3N4O3S
Canonical SMILES:	C[C@H]([C@H](Oc1nc(ncc1C(F)(F)F)Nc1ccc(cc1)S(=O)(=N)C1CC1)C)O
Standard InCHI:	InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1
Standard InCHIKey:	UELYDGOOJPRWGF-MFOHZAOFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2943

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	408
0.1-0.2	8736
0.2-0.3	8008
0.3-0.4	10275
0.4-0.5	2768
0.5-0.6	683
0.6-0.7	12
0.7-0.8	0
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
Remote Similarity	0.6543	NPC316756
Remote Similarity	0.6267	NPC469308
Remote Similarity	0.6256	NPC314557
Remote Similarity	0.6198	NPC160666
Remote Similarity	0.6197	NPC315715
Remote Similarity	0.6126	NPC56271
Remote Similarity	0.6109	NPC150447
Remote Similarity	0.6085	NPC164664
Remote Similarity	0.6037	NPC222592
Remote Similarity	0.6037	NPC168486
Remote Similarity	0.6018	NPC206251
Remote Similarity	0.6018	NPC74382
Remote Similarity	0.5991	NPC472289
Remote Similarity	0.599	NPC120070
Remote Similarity	0.5983	NPC250178
Remote Similarity	0.5943	NPC107160
Remote Similarity	0.5913	NPC39092
Remote Similarity	0.5874	NPC314440
Remote Similarity	0.5874	NPC118135
Remote Similarity	0.5858	NPC288349
Remote Similarity	0.5849	NPC224632
Remote Similarity	0.5848	NPC224327
Remote Similarity	0.5833	NPC476686
Remote Similarity	0.5833	NPC476688
Remote Similarity	0.5833	NPC105758
Remote Similarity	0.5814	NPC278874
Remote Similarity	0.5772	NPC153467
Remote Similarity	0.5766	NPC115595
Remote Similarity	0.5758	NPC471322
Remote Similarity	0.5756	NPC242923
Remote Similarity	0.5743	NPC21461
Remote Similarity	0.5721	NPC219963
Remote Similarity	0.5721	NPC161887
Remote Similarity	0.5694	NPC125659
Remote Similarity	0.5694	NPC168702
Remote Similarity	0.5691	NPC130570
Remote Similarity	0.5688	NPC478013
Remote Similarity	0.5677	NPC289786
Remote Similarity	0.5667	NPC471603
Remote Similarity	0.5664	NPC254762
Remote Similarity	0.5662	NPC208060
Remote Similarity	0.5656	NPC308906
Remote Similarity	0.565	NPC144114
Remote Similarity	0.565	NPC477891
Remote Similarity	0.5649	NPC113369
Remote Similarity	0.5642	NPC477806
Remote Similarity	0.5642	NPC477805
Remote Similarity	0.5642	NPC477795
Remote Similarity	0.5642	NPC477796
Remote Similarity	0.5636	NPC317054
Remote Similarity	0.5634	NPC469897
Remote Similarity	0.5634	NPC138018
Remote Similarity	0.5628	NPC71079
Remote Similarity	0.5628	NPC177404
Remote Similarity	0.5625	NPC163055
Remote Similarity	0.5616	NPC121658
Remote Similarity	0.5616	NPC14651
Remote Similarity	0.5616	NPC470498
Remote Similarity	0.5609	NPC79293
Remote Similarity	0.5609	NPC279401
Remote Similarity	0.5609	NPC226202
Remote Similarity	0.5604	NPC471323
Remote Similarity	0.5602	NPC40779
Remote Similarity	0.5602	NPC41982
Remote Similarity	0.5602	NPC474217
Remote Similarity	0.5602	NPC193370

Drug Structure

NPD2943 OpenBabel08211702562D 32 34 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 0 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 5.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 F 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 0.8660 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 3 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 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 1 1 6 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 2 1 6 0 0 0 11 28 1 0 0 0 0 12 24 1 0 0 0 0 13 29 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 25 2 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000122
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45380979
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.13
ALogP	-1.0959
MLogP	2.23
XLogP	4.065
HDA	6
HBD	3
Rotatable Bonds	14
TPSA	116.57
RO5 Violation	0