NPASS drugs

Drug Information

Drug ID:	NPD1463
Drug Name:
Molecular Formula:	C14H32N4
Canonical SMILES:	CCNCCCNC/C=CCNCCCNCC
Standard InCHI:	InChI=1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-
Standard InCHIKey:	XFWLTFZLLXVKDY-WAYWQWQTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1463

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	1712
0.1-0.2	24184
0.2-0.3	4241
0.3-0.4	630
0.4-0.5	92
0.5-0.6	18
0.6-0.7	12
0.7-0.8	1
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
Intermediate Similarity	0.7105	NPC95589
Remote Similarity	0.6757	NPC27675
Remote Similarity	0.6735	NPC32934
Remote Similarity	0.6667	NPC74599
Remote Similarity	0.6579	NPC152949
Remote Similarity	0.6579	NPC193536
Remote Similarity	0.6579	NPC270175
Remote Similarity	0.65	NPC320889
Remote Similarity	0.6458	NPC188989
Remote Similarity	0.617	NPC97568
Remote Similarity	0.617	NPC253366
Remote Similarity	0.6042	NPC223653
Remote Similarity	0.6	NPC326791
Remote Similarity	0.5957	NPC319114
Remote Similarity	0.587	NPC240230
Remote Similarity	0.5849	NPC153280
Remote Similarity	0.5763	NPC470738
Remote Similarity	0.5745	NPC321202
Remote Similarity	0.5676	NPC119368
Remote Similarity	0.5652	NPC473035

Drug Structure

NPD1463 OpenBabel08211700192D 22 21 0 0 0 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 3.4641 1.0000 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 6.0622 -0.5000 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 4.3301 -0.5000 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 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 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 M END $$$$

External Identifiers

TTD	DNCL003476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6475492
ChEBI
CAS Number

Drug Properties

Molecular Weight	256.26
ALogP	-1.0148
MLogP	2.56
XLogP	0.828
HDA	4
HBD	4
Rotatable Bonds	16
TPSA	48.12
RO5 Violation	1