NPASS drugs

Drug Information

Drug ID:	NPD7348
Drug Name:
Molecular Formula:	C29H61NO2
Canonical SMILES:	CCCCC(CC(COCCN(CCOCC(CC(CCCC)CC)CC)C)CC)CC
Standard InCHI:	InChI=1S/C29H61NO2/c1-8-14-16-26(10-3)22-28(12-5)24-31-20-18-30(7)19-21-32-25-29(13-6)23-27(11-4)17-15-9-2/h26-29H,8-25H2,1-7H3
Standard InCHIKey:	SBJNERILXQKELG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7348

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	52
0.1-0.2	5462
0.2-0.3	14571
0.3-0.4	9181
0.4-0.5	1448
0.5-0.6	160
0.6-0.7	16
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	0.6984	NPC238646
Remote Similarity	0.6538	NPC222078
Remote Similarity	0.6379	NPC473872
Remote Similarity	0.6275	NPC221022
Remote Similarity	0.6232	NPC127553
Remote Similarity	0.6232	NPC255050
Remote Similarity	0.6226	NPC474125
Remote Similarity	0.6226	NPC474126
Remote Similarity	0.619	NPC474627
Remote Similarity	0.619	NPC201338
Remote Similarity	0.619	NPC328786
Remote Similarity	0.6071	NPC289484
Remote Similarity	0.6071	NPC319709
Remote Similarity	0.6056	NPC43219
Remote Similarity	0.6	NPC474702
Remote Similarity	0.6	NPC90839
Remote Similarity	0.5974	NPC93630
Remote Similarity	0.5972	NPC86064
Remote Similarity	0.597	NPC322319
Remote Similarity	0.597	NPC325117
Remote Similarity	0.597	NPC326651
Remote Similarity	0.597	NPC474402
Remote Similarity	0.589	NPC477002
Remote Similarity	0.5882	NPC177022
Remote Similarity	0.5849	NPC469759
Remote Similarity	0.5849	NPC160261
Remote Similarity	0.5846	NPC112398
Remote Similarity	0.5844	NPC288415
Remote Similarity	0.5844	NPC31313
Remote Similarity	0.5844	NPC149908
Remote Similarity	0.5844	NPC45906
Remote Similarity	0.5789	NPC249754
Remote Similarity	0.5769	NPC316546
Remote Similarity	0.5694	NPC474403
Remote Similarity	0.5641	NPC81006
Remote Similarity	0.5614	NPC308301
Remote Similarity	0.5614	NPC473914
Remote Similarity	0.56	NPC330017

Drug Structure

NPD7348 OpenBabel08211711362D 32 31 0 0 1 0 0 0 0 0999 V2000 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 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 -7.7942 -2.5000 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 -6.0622 -2.5000 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 -9.5263 -1.5000 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 -8.6603 -1.0000 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 -2.5981 -1.5000 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000239
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3684533
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.47
ALogP	-2.7077
MLogP	4.32
XLogP	10.821
HDA	3
HBD	0
Rotatable Bonds	31
TPSA	21.7
RO5 Violation	2