NPASS drugs

Drug Information

Drug ID:	NPD2755
Drug Name:	GK-128
Molecular Formula:	C18H14N2OS
Canonical SMILES:	Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2
Standard InCHI:	InChI=1S/C18H14N2OS/c1-12-19-8-9-20(12)10-14-11-22-16-7-6-13-4-2-3-5-15(13)17(16)18(14)21/h2-9,11H,10H2,1H3
Standard InCHIKey:	OCIJPMWDLRFFCA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2755

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	479
0.1-0.2	3368
0.2-0.3	11791
0.3-0.4	12060
0.4-0.5	2687
0.5-0.6	492
0.6-0.7	13
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	0.6555	NPC469308
Remote Similarity	0.6438	NPC267811
Remote Similarity	0.6372	NPC116555
Remote Similarity	0.6275	NPC476341
Remote Similarity	0.6212	NPC91895
Remote Similarity	0.62	NPC317054
Remote Similarity	0.6078	NPC935
Remote Similarity	0.6078	NPC267078
Remote Similarity	0.6078	NPC73994
Remote Similarity	0.6067	NPC477420
Remote Similarity	0.6067	NPC477418
Remote Similarity	0.6052	NPC474357
Remote Similarity	0.601	NPC469975
Remote Similarity	0.5971	NPC191415
Remote Similarity	0.5966	NPC470323
Remote Similarity	0.593	NPC478182
Remote Similarity	0.5926	NPC81535
Remote Similarity	0.5917	NPC106757
Remote Similarity	0.5915	NPC326422
Remote Similarity	0.5882	NPC469529
Remote Similarity	0.5877	NPC103119
Remote Similarity	0.5877	NPC255909
Remote Similarity	0.5872	NPC54537
Remote Similarity	0.5871	NPC475920
Remote Similarity	0.5865	NPC161143
Remote Similarity	0.5864	NPC88115
Remote Similarity	0.5859	NPC80681
Remote Similarity	0.5859	NPC293487
Remote Similarity	0.5855	NPC116622
Remote Similarity	0.585	NPC265100
Remote Similarity	0.5842	NPC70949
Remote Similarity	0.5837	NPC21429
Remote Similarity	0.5825	NPC284775
Remote Similarity	0.5825	NPC83774
Remote Similarity	0.5808	NPC124276
Remote Similarity	0.5806	NPC474916
Remote Similarity	0.5792	NPC478183
Remote Similarity	0.5792	NPC56233
Remote Similarity	0.5775	NPC268966
Remote Similarity	0.5769	NPC61011
Remote Similarity	0.5752	NPC6865
Remote Similarity	0.5752	NPC153980
Remote Similarity	0.5749	NPC237188
Remote Similarity	0.5747	NPC317701
Remote Similarity	0.5744	NPC282531
Remote Similarity	0.5721	NPC478185
Remote Similarity	0.5714	NPC114637
Remote Similarity	0.5714	NPC102755
Remote Similarity	0.5708	NPC141612
Remote Similarity	0.5708	NPC17273
Remote Similarity	0.5708	NPC135601
Remote Similarity	0.5708	NPC72956
Remote Similarity	0.5693	NPC478184
Remote Similarity	0.5687	NPC46895
Remote Similarity	0.5683	NPC471193
Remote Similarity	0.5683	NPC471194
Remote Similarity	0.5659	NPC32534
Remote Similarity	0.5646	NPC12649
Remote Similarity	0.5644	NPC242116
Remote Similarity	0.5642	NPC128244
Remote Similarity	0.5639	NPC54981
Remote Similarity	0.5636	NPC237414
Remote Similarity	0.5619	NPC16659
Remote Similarity	0.5619	NPC88110
Remote Similarity	0.5614	NPC473218
Remote Similarity	0.5614	NPC470702
Remote Similarity	0.5612	NPC100726
Remote Similarity	0.5609	NPC471192
Remote Similarity	0.5607	NPC474259
Remote Similarity	0.5607	NPC23476
Remote Similarity	0.5607	NPC477415
Remote Similarity	0.5606	NPC470679
Remote Similarity	0.5606	NPC217021

Drug Structure

NPD2755 OpenBabel08211702552D 22 25 0 0 0 0 0 0 0 0999 V2000 -2.8535 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 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 -2.6456 -1.4067 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 -0.0000 -1.0000 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 1.7321 -0.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012490
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.08
ALogP	0.1541
MLogP	3
XLogP	4.864
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	60.19
RO5 Violation	0