NPASS drugs

Drug Information

Drug ID:	NPD2618
Drug Name:	Gosogliptin
Molecular Formula:	C17H24F2N6O
Canonical SMILES:	O=C(N1CCC(C1)(F)F)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1
Standard InCHI:	InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
Standard InCHIKey:	QWEWGXUTRTXFRF-KBPBESRZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2618

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	584
0.1-0.2	23635
0.2-0.3	3244
0.3-0.4	2136
0.4-0.5	1056
0.5-0.6	226
0.6-0.7	9
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	0.6646	NPC197068
Remote Similarity	0.6524	NPC60537
Remote Similarity	0.6308	NPC326364
Remote Similarity	0.6135	NPC327477
Remote Similarity	0.6111	NPC314281
Remote Similarity	0.6111	NPC40530
Remote Similarity	0.6062	NPC210947
Remote Similarity	0.6025	NPC286696
Remote Similarity	0.6014	NPC68938
Remote Similarity	0.5985	NPC476128
Remote Similarity	0.5926	NPC185903
Remote Similarity	0.5912	NPC126634
Remote Similarity	0.5839	NPC237812
Remote Similarity	0.5839	NPC18223
Remote Similarity	0.5793	NPC27699
Remote Similarity	0.5778	NPC54214
Remote Similarity	0.5764	NPC222061
Remote Similarity	0.5737	NPC210123
Remote Similarity	0.5724	NPC252603
Remote Similarity	0.5723	NPC235501
Remote Similarity	0.5723	NPC25465
Remote Similarity	0.5705	NPC327613
Remote Similarity	0.5699	NPC270834
Remote Similarity	0.5694	NPC476099
Remote Similarity	0.5691	NPC476527
Remote Similarity	0.5676	NPC16659
Remote Similarity	0.5667	NPC148385
Remote Similarity	0.566	NPC246193
Remote Similarity	0.564	NPC207633
Remote Similarity	0.5638	NPC256849
Remote Similarity	0.5636	NPC76544
Remote Similarity	0.5636	NPC167285
Remote Similarity	0.5636	NPC226184
Remote Similarity	0.5625	NPC470138
Remote Similarity	0.5622	NPC265710
Remote Similarity	0.5604	NPC476421
Remote Similarity	0.5604	NPC227489
Remote Similarity	0.5604	NPC28096

Drug Structure

NPD2618 OpenBabel08211702172D 27 30 0 0 1 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9381 -4.9920 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -4.0409 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 -1.7321 -3.0000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0468 -3.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0413 -3.2319 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 -7.1291 -5.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -6.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 -6.4458 0.0000 F 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 -4.5468 -4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -6.6291 -4.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -2.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -5.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 10 1 6 0 0 0 13 23 1 0 0 0 0 14 15 1 6 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009418
DrugBank	DB08382
ChEMBL	CHEMBL515387
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11516136
ChEBI
CAS Number	869490-23-3

Drug Properties

Molecular Weight	366.20
ALogP	-1.2395
MLogP	2.34
XLogP	0.451
HDA	7
HBD	1
Rotatable Bonds	6
TPSA	64.6
RO5 Violation	0