NPASS drugs

Drug Information

Drug ID:	NPD7106
Drug Name:	UK-290795
Molecular Formula:	C28H38Cl2F3N3O
Canonical SMILES:	FC1CCN(CC1)C1CN(C1)CC[C@@]1(CCC(=O)N(C1)CC1CCC(CC1)(F)F)c1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C28H38Cl2F3N3O/c29-24-2-1-21(15-25(24)30)27(11-14-34-17-23(18-34)35-12-6-22(31)7-13-35)8-5-26(37)36(19-27)16-20-3-9-28(32,33)10-4-20/h1-2,15,20,22-23H,3-14,16-19H2/t27-/m1/s1
Standard InCHIKey:	WNKRABSIBSPIHJ-HHHXNRCGSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7106

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	295
0.1-0.2	1740
0.2-0.3	8529
0.3-0.4	16653
0.4-0.5	3261
0.5-0.6	397
0.6-0.7	15
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	0.697	NPC473418
Remote Similarity	0.6887	NPC316906
Remote Similarity	0.6714	NPC473573
Remote Similarity	0.6376	NPC79698
Remote Similarity	0.6345	NPC320656
Remote Similarity	0.6181	NPC113099
Remote Similarity	0.6181	NPC246904
Remote Similarity	0.6169	NPC126458
Remote Similarity	0.6129	NPC473962
Remote Similarity	0.6122	NPC220698
Remote Similarity	0.6115	NPC167336
Remote Similarity	0.6054	NPC470545
Remote Similarity	0.604	NPC27833
Remote Similarity	0.6039	NPC473322
Remote Similarity	0.6014	NPC470546
Remote Similarity	0.5988	NPC66936
Remote Similarity	0.5986	NPC470544
Remote Similarity	0.5975	NPC471123
Remote Similarity	0.5959	NPC33742
Remote Similarity	0.5957	NPC45033
Remote Similarity	0.5933	NPC200964
Remote Similarity	0.5926	NPC256452
Remote Similarity	0.5924	NPC8761
Remote Similarity	0.5924	NPC44805
Remote Similarity	0.5903	NPC313981
Remote Similarity	0.5894	NPC314192
Remote Similarity	0.5894	NPC71684
Remote Similarity	0.589	NPC276949
Remote Similarity	0.589	NPC35850
Remote Similarity	0.5882	NPC222466
Remote Similarity	0.5878	NPC285926
Remote Similarity	0.5878	NPC17497
Remote Similarity	0.5878	NPC305602
Remote Similarity	0.5878	NPC14672
Remote Similarity	0.5878	NPC315276
Remote Similarity	0.5875	NPC325599
Remote Similarity	0.586	NPC157311
Remote Similarity	0.586	NPC255447
Remote Similarity	0.585	NPC471318
Remote Similarity	0.5844	NPC101719
Remote Similarity	0.5833	NPC111428
Remote Similarity	0.5828	NPC161069
Remote Similarity	0.5828	NPC302169
Remote Similarity	0.5823	NPC257390
Remote Similarity	0.5814	NPC222029
Remote Similarity	0.5802	NPC469560
Remote Similarity	0.5796	NPC200589
Remote Similarity	0.5775	NPC474559
Remote Similarity	0.5769	NPC89923
Remote Similarity	0.5769	NPC71933
Remote Similarity	0.5769	NPC105114
Remote Similarity	0.5769	NPC239990
Remote Similarity	0.5769	NPC152850
Remote Similarity	0.575	NPC313352
Remote Similarity	0.5735	NPC71140
Remote Similarity	0.5734	NPC473498
Remote Similarity	0.5724	NPC158854
Remote Similarity	0.5714	NPC474582
Remote Similarity	0.5705	NPC136453
Remote Similarity	0.5704	NPC470926
Remote Similarity	0.5689	NPC138775
Remote Similarity	0.5667	NPC239357
Remote Similarity	0.5664	NPC474695
Remote Similarity	0.5632	NPC104345
Remote Similarity	0.5613	NPC474082
Remote Similarity	0.5613	NPC175726
Remote Similarity	0.5613	NPC6975
Remote Similarity	0.5612	NPC472258
Remote Similarity	0.5605	NPC119326
Remote Similarity	0.56	NPC276085

Drug Structure

NPD7106 OpenBabel08211711362D 37 41 0 0 1 0 0 0 0 0999 V2000 2.0060 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -4.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 -3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -3.8874 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 3.8801 -3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.1213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -4.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.1554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3801 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -5.8509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -5.5899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.8284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2462 -4.3874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2462 -3.3874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8801 -3.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 13 35 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 36 1 0 0 0 0 26 37 2 0 0 0 0 27 11 1 6 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010687
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.23
ALogP	0.868
MLogP	3.55
XLogP	5.735
HDA	4
HBD	0
Rotatable Bonds	12
TPSA	26.79
RO5 Violation	1