NPASS drugs

Drug Information

Drug ID:	NPD2873
Drug Name:	Gemigliptin
Molecular Formula:	C18H19F8N5O2
Canonical SMILES:	N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCc2c(C1)nc(nc2C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1
Standard InCHIKey:	ZWPRRQZNBDYKLH-VIFPVBQESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2873

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	369
0.1-0.2	22107
0.2-0.3	4279
0.3-0.4	2394
0.4-0.5	1547
0.5-0.6	194
0.6-0.7	0
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	0.5771	NPC472833
Remote Similarity	0.5763	NPC18308
Remote Similarity	0.5763	NPC472832
Remote Similarity	0.5689	NPC167285
Remote Similarity	0.5689	NPC76544
Remote Similarity	0.5689	NPC226184
Remote Similarity	0.5667	NPC194881
Remote Similarity	0.5654	NPC141612
Remote Similarity	0.5654	NPC135601
Remote Similarity	0.5654	NPC17273
Remote Similarity	0.565	NPC120070
Remote Similarity	0.5635	NPC208751
Remote Similarity	0.5622	NPC161861

Drug Structure

NPD2873 OpenBabel08211702562D 35 37 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 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 -7.7942 -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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 5 1 1 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 12 31 1 0 0 0 0 12 32 2 0 0 0 0 13 30 1 0 0 0 0 13 33 2 0 0 0 0 14 17 1 0 0 0 0 14 29 2 0 0 0 0 15 18 1 0 0 0 0 15 28 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016028
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	489.14
ALogP	0.7015
MLogP	1.79
XLogP	2.647
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	92.42
RO5 Violation	0