NPASS drugs

Drug Information

Drug ID:	NPD1346
Drug Name:	Reposal
Molecular Formula:	C14H18N2O3
Canonical SMILES:	CCC1(C2=CC3CC(C2)CC3)C(=NC(=O)N=C1O)O
Standard InCHI:	InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)
Standard InCHIKey:	MKELYWOVSPVORM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1346

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	40
0.1-0.2	386
0.2-0.3	7173
0.3-0.4	13203
0.4-0.5	7021
0.5-0.6	2866
0.6-0.7	198
0.7-0.8	3
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7639	NPC124849
Intermediate Similarity	0.7639	NPC21848
Intermediate Similarity	0.7027	NPC135648
Remote Similarity	0.6882	NPC243985
Remote Similarity	0.6882	NPC280710
Remote Similarity	0.6842	NPC240650
Remote Similarity	0.6782	NPC224072
Remote Similarity	0.6531	NPC275686
Remote Similarity	0.6522	NPC34754
Remote Similarity	0.6506	NPC474140

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Drug Structure

NPD1346 OpenBabel08211700192D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.5527 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 0.2698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7106 -1.4474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3365 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.4738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8509 -1.4738 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 -0.0000 -2.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -3.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	262.13
ALogP	-0.5688
MLogP	2.45
XLogP	3.269
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	82.25
RO5 Violation	0