NPASS drugs

Drug Information

Drug ID:	NPD5254
Drug Name:	FH-510
Molecular Formula:	C22H30N2
Canonical SMILES:	CCCN(CCc1cccc2c1c1c(C)ccc(c1[nH]2)C)CCC
Standard InCHI:	InChI=1S/C22H30N2/c1-5-13-24(14-6-2)15-12-18-8-7-9-19-21(18)20-16(3)10-11-17(4)22(20)23-19/h7-11,23H,5-6,12-15H2,1-4H3
Standard InCHIKey:	BQOAHNKIGRJMRT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5254

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	682
0.1-0.2	5391
0.2-0.3	14124
0.3-0.4	6446
0.4-0.5	1899
0.5-0.6	1216
0.6-0.7	775
0.7-0.8	263
0.8-0.85	57
0.85-0.9	33
0.9-0.95	4
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9275	NPC312092
High Similarity	0.9231	NPC33421
High Similarity	0.9185	NPC475450
High Similarity	0.9037	NPC473587
High Similarity	0.8971	NPC475428
High Similarity	0.8963	NPC473762
High Similarity	0.8926	NPC44773
High Similarity	0.8926	NPC215584
High Similarity	0.8905	NPC179365
High Similarity	0.8859	NPC56765

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Drug Structure

NPD5254 OpenBabel08211706322D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2926 -6.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -7.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -5.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -6.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -4.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 -3.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.4846 0.0000 C 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 -1.5041 -4.5759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.0000 0.0000 H 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 16 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009972
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.24
ALogP	0.6938
MLogP	3.66
XLogP	5.975
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	19.03
RO5 Violation	1