NPASS drugs

Drug Information

Drug ID:	NPD5115
Drug Name:
Molecular Formula:	C22H26N2O6
Canonical SMILES:	O=C1/C/2=CNCCN/C=C3/C=CC=C(C3=O)OCCOCCOCCOC1=CC=C2
Standard InCHI:	InChI=1S/C22H26N2O6/c25-21-17-3-1-5-19(21)29-13-11-27-9-10-28-12-14-30-20-6-2-4-18(22(20)26)16-24-8-7-23-15-17/h1-6,15-16,23-24H,7-14H2/b17-15-,18-16-
Standard InCHIKey:	UENCOERABVEESE-IQRFGFHNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5115

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	50
0.1-0.2	682
0.2-0.3	13769
0.3-0.4	14614
0.4-0.5	1667
0.5-0.6	103
0.6-0.7	5
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	0.6854	NPC312419
Remote Similarity	0.6383	NPC2640
Remote Similarity	0.6234	NPC129710
Remote Similarity	0.6132	NPC9436
Remote Similarity	0.6053	NPC22329
Remote Similarity	0.5921	NPC220191
Remote Similarity	0.5876	NPC185928
Remote Similarity	0.5823	NPC317796
Remote Similarity	0.5802	NPC299369
Remote Similarity	0.5802	NPC200831
Remote Similarity	0.5802	NPC224103
Remote Similarity	0.5745	NPC472194
Remote Similarity	0.5714	NPC475614
Remote Similarity	0.5714	NPC296589
Remote Similarity	0.5696	NPC474805
Remote Similarity	0.5676	NPC220730

Drug Structure

NPD5115 OpenBabel08211706322D 32 34 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 3.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.7315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 3.8600 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 -2.5929 4.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 1.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53488183
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.18
ALogP	-1.412
MLogP	3
XLogP	0.292
HDA	8
HBD	2
Rotatable Bonds	0
TPSA	95.12
RO5 Violation	0