NPASS drugs

Drug Information

Drug ID:	NPD1790
Drug Name:
Molecular Formula:	C15H23N5O4
Canonical SMILES:	CCCCn1c2nn(c(c2c(=O)n(c1=O)CCC)NC)C(=O)OC
Standard InCHI:	InChI=1S/C15H23N5O4/c1-5-7-9-18-12-10(13(21)19(8-6-2)14(18)22)11(16-3)20(17-12)15(23)24-4/h16H,5-9H2,1-4H3
Standard InCHIKey:	AKJPAUXGPOUISG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1790

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	190
0.1-0.2	24029
0.2-0.3	4687
0.3-0.4	1802
0.4-0.5	161
0.5-0.6	21
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	0.5957	NPC180493
Remote Similarity	0.5827	NPC252603
Remote Similarity	0.5775	NPC109322
Remote Similarity	0.5755	NPC158847
Remote Similarity	0.5735	NPC303899
Remote Similarity	0.5735	NPC256849

Drug Structure

NPD1790 OpenBabel08211701082D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.4049 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 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 -2.4049 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -2.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128390
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.18
ALogP	-1.7892
MLogP	2.12
XLogP	1.636
HDA	9
HBD	1
Rotatable Bonds	12
TPSA	96.77
RO5 Violation	0