NPASS drugs

Drug Information

Drug ID:	NPD3694
Drug Name:	CB2 agonists (inflammation, pain), Evotec/Boehringer
Molecular Formula:	C19H30N4O4
Canonical SMILES:	O=C(N1CCCN(CC1)C(=O)C1CCOCC1)N=c1[nH]oc(c1)C(C)(C)C
Standard InCHI:	InChI=1S/C19H30N4O4/c1-19(2,3)15-13-16(21-27-15)20-18(25)23-8-4-7-22(9-10-23)17(24)14-5-11-26-12-6-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
Standard InCHIKey:	MIBQBFVAZRBAFD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3694

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	62
0.1-0.2	924
0.2-0.3	20186
0.3-0.4	8904
0.4-0.5	768
0.5-0.6	46
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	0.5752	NPC38172

Drug Structure

NPD3694 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.7811 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 3.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 3.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 4.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 2.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 0.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 2.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 3.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 4.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 3.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 3 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.23
ALogP	-1.6508
MLogP	2.67
XLogP	0.964
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	83.47
RO5 Violation	0