NPASS drugs

Drug Information

Drug ID:	NPD5379
Drug Name:
Molecular Formula:	C22H44N2
Canonical SMILES:	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN(CC)CC
Standard InCHI:	InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
Standard InCHIKey:	SERHTTSLBVGRBY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5379

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	172
0.1-0.2	15262
0.2-0.3	12855
0.3-0.4	2301
0.4-0.5	237
0.5-0.6	49
0.6-0.7	13
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	0.7647	NPC201713
Remote Similarity	0.678	NPC21781
Remote Similarity	0.6667	NPC471575
Remote Similarity	0.6667	NPC471440
Remote Similarity	0.64	NPC15231
Remote Similarity	0.6349	NPC53276
Remote Similarity	0.625	NPC469970
Remote Similarity	0.6182	NPC153803
Remote Similarity	0.6122	NPC326791
Remote Similarity	0.6122	NPC166030
Remote Similarity	0.6056	NPC7214
Remote Similarity	0.6034	NPC472828
Remote Similarity	0.6029	NPC473442
Remote Similarity	0.6029	NPC120167
Remote Similarity	0.597	NPC271640
Remote Similarity	0.5882	NPC245223
Remote Similarity	0.5882	NPC124384
Remote Similarity	0.5862	NPC151004
Remote Similarity	0.5862	NPC228980
Remote Similarity	0.5862	NPC243635
Remote Similarity	0.58	NPC473035
Remote Similarity	0.5714	NPC265789
Remote Similarity	0.5714	NPC21773
Remote Similarity	0.5658	NPC152039
Remote Similarity	0.5658	NPC474122
Remote Similarity	0.5658	NPC118329
Remote Similarity	0.5616	NPC25110

Drug Structure

NPD5379 OpenBabel08211706322D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.8147 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -2.0361 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 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000707
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	129869
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.35
ALogP	-0.0928
MLogP	3.66
XLogP	7.075
HDA	2
HBD	0
Rotatable Bonds	14
TPSA	6.48
RO5 Violation	1