NPASS drugs

Drug Information

Drug ID:	NPD4166
Drug Name:	Carmegliptin
Molecular Formula:	C20H28FN3O3
Canonical SMILES:	FC[C@H]1CC(=O)N(C1)[C@H]1CN2CCc3c([C@@H]2C[C@@H]1N)cc(c(c3)OC)OC
Standard InCHI:	InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
Standard InCHIKey:	GUYMHFIHHOEFOA-ZCPGHIKRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4166

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	212
0.1-0.2	1117
0.2-0.3	4860
0.3-0.4	7895
0.4-0.5	7193
0.5-0.6	8192
0.6-0.7	935
0.7-0.8	458
0.8-0.85	28
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8395	NPC80129
Intermediate Similarity	0.8395	NPC187022
Intermediate Similarity	0.8324	NPC102760
Intermediate Similarity	0.8312	NPC253429
Intermediate Similarity	0.828	NPC128019
Intermediate Similarity	0.828	NPC476567
Intermediate Similarity	0.828	NPC136860
Intermediate Similarity	0.8205	NPC314682
Intermediate Similarity	0.8153	NPC328750
Intermediate Similarity	0.8153	NPC213206

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4166 OpenBabel08211704332D 29 32 0 0 1 0 0 0 0 0999 V2000 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 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 -1.5827 -0.3364 0.0000 C 0 0 2 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 3.4641 2.0000 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 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 0.6817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 3 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 0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 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 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 23 1 0 0 0 0 12 9 1 6 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 1 0 0 0 16 23 1 1 0 0 0 17 11 1 6 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	377.21
ALogP	-1.4039
MLogP	2.89
XLogP	0.892
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	68.03
RO5 Violation	0