NPASS drugs

Drug Information

Drug ID:	NPD5582
Drug Name:	panamesine
Molecular Formula:	C23H26N2O6
Canonical SMILES:	COc1ccc(cc1)N1C[C@@H](OC1=O)CN1CCC(CC1)(O)c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1
Standard InCHIKey:	NINYZUDVKTUKIA-IBGZPJMESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5582

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	228
0.1-0.2	1183
0.2-0.3	4107
0.3-0.4	8313
0.4-0.5	5026
0.5-0.6	9356
0.6-0.7	2401
0.7-0.8	273
0.8-0.85	3
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8033	NPC225597
Intermediate Similarity	0.8033	NPC477640
Intermediate Similarity	0.8033	NPC470739
Intermediate Similarity	0.7978	NPC474475
Intermediate Similarity	0.7923	NPC290759
Intermediate Similarity	0.7923	NPC82533
Intermediate Similarity	0.7923	NPC266176
Intermediate Similarity	0.7923	NPC475686
Intermediate Similarity	0.7923	NPC58766
Intermediate Similarity	0.7923	NPC158148

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5582 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -5.3679 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6913 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 1.7796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0933 1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 2.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2634 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -1.1986 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 3.9593 3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 13 1 6 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.18
ALogP	-1.7505
MLogP	3.11
XLogP	2.733
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	80.7
RO5 Violation	0