NPASS drugs

Drug Information

Drug ID:	NPD3102
Drug Name:	Saxagliptin Hydrate
Molecular Formula:	C18H25N3O2.H2O
Canonical SMILES:	N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C13CC4CC(C1)CC(C3)(C4)O)N)C2.O
Standard InCHI:	InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
Standard InCHIKey:	AFNTWHMDBNQQPX-NHKADLRUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3102

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	86
0.1-0.2	1728
0.2-0.3	15523
0.3-0.4	10576
0.4-0.5	2784
0.5-0.6	186
0.6-0.7	7
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	0.6281	NPC271115
Remote Similarity	0.6262	NPC135005
Remote Similarity	0.6228	NPC470592
Remote Similarity	0.6126	NPC174117
Remote Similarity	0.6055	NPC312637
Remote Similarity	0.6018	NPC292819
Remote Similarity	0.6	NPC124359
Remote Similarity	0.5984	NPC309731
Remote Similarity	0.5965	NPC220111
Remote Similarity	0.5917	NPC473994
Remote Similarity	0.59	NPC327272
Remote Similarity	0.5888	NPC34811
Remote Similarity	0.5872	NPC322966
Remote Similarity	0.584	NPC28542
Remote Similarity	0.5789	NPC134504
Remote Similarity	0.5789	NPC47076
Remote Similarity	0.578	NPC304454
Remote Similarity	0.578	NPC168017
Remote Similarity	0.5772	NPC124358
Remote Similarity	0.5676	NPC178632
Remote Similarity	0.5667	NPC241394
Remote Similarity	0.5659	NPC266910
Remote Similarity	0.5644	NPC266888
Remote Similarity	0.5644	NPC209156
Remote Similarity	0.5644	NPC161774
Remote Similarity	0.5644	NPC256312
Remote Similarity	0.5631	NPC25110
Remote Similarity	0.563	NPC97336
Remote Similarity	0.5625	NPC475340
Remote Similarity	0.562	NPC476756
Remote Similarity	0.562	NPC244982

Drug Structure

NPD3102 OpenBabel08211702562D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.4667 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 -1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 2.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 2.2709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8370 1.4628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4818 -0.4055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2794 -1.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6158 0.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4145 0.5844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1055 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.3275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 0.5412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7206 -3.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.7923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -0.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -2.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 0.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -0.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -0.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 19 3 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 12 2 1 6 0 0 0 12 14 1 0 0 0 0 13 8 1 6 0 0 0 13 21 1 0 0 0 0 14 3 1 6 0 0 0 14 21 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 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	315.19
ALogP	-2.0859
MLogP	2.89
XLogP	0.731
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	90.35
RO5 Violation	0