NPASS drugs

Drug Information

Drug ID:	NPD2633
Drug Name:	LY-2334737
Molecular Formula:	C17H25F2N3O5
Canonical SMILES:	CCCC(C(=O)N=c1ccn(c(n1)O)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO)CCC
Standard InCHI:	InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1
Standard InCHIKey:	MEOYFIHNRBNEPI-UXIGCNINSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2633

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	58
0.1-0.2	594
0.2-0.3	15115
0.3-0.4	13413
0.4-0.5	1539
0.5-0.6	134
0.6-0.7	33
0.7-0.8	4
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	0.7551	NPC229249
Intermediate Similarity	0.7327	NPC190334
Intermediate Similarity	0.7327	NPC62927
Intermediate Similarity	0.7075	NPC329384
Remote Similarity	0.6931	NPC106780
Remote Similarity	0.6923	NPC328806
Remote Similarity	0.6909	NPC328914
Remote Similarity	0.6881	NPC328779
Remote Similarity	0.6852	NPC6166
Remote Similarity	0.6852	NPC226769
Remote Similarity	0.6852	NPC280946
Remote Similarity	0.6789	NPC120887
Remote Similarity	0.6789	NPC90240
Remote Similarity	0.6731	NPC43246
Remote Similarity	0.6731	NPC89051
Remote Similarity	0.6542	NPC171116
Remote Similarity	0.6542	NPC315063
Remote Similarity	0.6538	NPC71339
Remote Similarity	0.6538	NPC112842
Remote Similarity	0.6481	NPC324390
Remote Similarity	0.6436	NPC325902
Remote Similarity	0.6422	NPC322594
Remote Similarity	0.6422	NPC320249
Remote Similarity	0.6355	NPC163352
Remote Similarity	0.6355	NPC210456
Remote Similarity	0.6316	NPC318142
Remote Similarity	0.6306	NPC36985
Remote Similarity	0.6306	NPC17892
Remote Similarity	0.625	NPC283698
Remote Similarity	0.625	NPC73765
Remote Similarity	0.62	NPC315806
Remote Similarity	0.6161	NPC324516
Remote Similarity	0.6161	NPC318166
Remote Similarity	0.6126	NPC327344
Remote Similarity	0.608	NPC313813
Remote Similarity	0.6019	NPC325723
Remote Similarity	0.6	NPC329277
Remote Similarity	0.5968	NPC478024
Remote Similarity	0.5902	NPC149843
Remote Similarity	0.5902	NPC155087
Remote Similarity	0.5865	NPC329077
Remote Similarity	0.5769	NPC470652
Remote Similarity	0.5725	NPC245534
Remote Similarity	0.5714	NPC284651
Remote Similarity	0.5714	NPC470650
Remote Similarity	0.5714	NPC470653
Remote Similarity	0.5714	NPC470654
Remote Similarity	0.569	NPC317639
Remote Similarity	0.5648	NPC470783
Remote Similarity	0.5643	NPC477400
Remote Similarity	0.5607	NPC312315

Drug Structure

NPD2633 OpenBabel08211702172D 30 31 0 0 1 0 0 0 0 0999 V2000 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 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 -0.8660 4.5000 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 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 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 3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 2 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 1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -1.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -2.4456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 11 9 1 6 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 3 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 14 20 1 0 0 0 0 14 25 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 6 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016972
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.18
ALogP	-2.2626
MLogP	2.23
XLogP	3.252
HDA	8
HBD	3
Rotatable Bonds	15
TPSA	114.95
RO5 Violation	0