NPASS drugs

Drug Information

Drug ID:	NPD2707
Drug Name:
Molecular Formula:	C17H40N4
Canonical SMILES:	CCNCCCNCCCCCCCNCCCNCC
Standard InCHI:	InChI=1S/C17H40N4/c1-3-18-14-10-16-20-12-8-6-5-7-9-13-21-17-11-15-19-4-2/h18-21H,3-17H2,1-2H3
Standard InCHIKey:	WIOJAQYPAPCEMC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2707

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	7824
0.1-0.2	19358
0.2-0.3	2827
0.3-0.4	689
0.4-0.5	149
0.5-0.6	19
0.6-0.7	13
0.7-0.8	6
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
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
High Similarity	0.9429	NPC74599
High Similarity	0.8919	NPC326791
Intermediate Similarity	0.8421	NPC473035
Intermediate Similarity	0.8286	NPC320889
Intermediate Similarity	0.8	NPC95589
Intermediate Similarity	0.7805	NPC15231
Intermediate Similarity	0.7429	NPC193536
Intermediate Similarity	0.7429	NPC152949
Intermediate Similarity	0.7429	NPC270175
Intermediate Similarity	0.7317	NPC167301
Intermediate Similarity	0.7143	NPC27675
Remote Similarity	0.6944	NPC313882
Remote Similarity	0.6591	NPC319114
Remote Similarity	0.6579	NPC21157
Remote Similarity	0.6512	NPC240230
Remote Similarity	0.6481	NPC476537
Remote Similarity	0.6481	NPC216415
Remote Similarity	0.6364	NPC321202
Remote Similarity	0.6286	NPC125872
Remote Similarity	0.6279	NPC270319
Remote Similarity	0.619	NPC203203
Remote Similarity	0.6053	NPC232311
Remote Similarity	0.6	NPC306277
Remote Similarity	0.6	NPC119368
Remote Similarity	0.5778	NPC471575
Remote Similarity	0.5778	NPC471440
Remote Similarity	0.5714	NPC323644

Drug Structure

NPD2707 OpenBabel08211702172D 25 24 0 0 0 0 0 0 0 0999 V2000 8.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 2.5981 5.5000 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 5.1962 7.0000 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 3.4641 6.0000 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 6.0622 7.5000 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 5.1962 6.0000 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 6.9282 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 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 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000058
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60826
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.33
ALogP	-2.9226
MLogP	2.89
XLogP	2.229
HDA	4
HBD	4
Rotatable Bonds	20
TPSA	48.12
RO5 Violation	1