NPASS drugs

Drug Information

Drug ID:	NPD4579
Drug Name:
Molecular Formula:	C21H25NO3
Canonical SMILES:	COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccccc1)CN(CC(=O)O)C
Standard InCHI:	InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1
Standard InCHIKey:	UEBBYLJZCHTLEG-UTKZUKDTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4579

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	114
0.1-0.2	875
0.2-0.3	2082
0.3-0.4	7697
0.4-0.5	5603
0.5-0.6	7682
0.6-0.7	6306
0.7-0.8	529
0.8-0.85	2
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	0.8261	NPC325568
Intermediate Similarity	0.8244	NPC321133
Intermediate Similarity	0.7862	NPC470925
Intermediate Similarity	0.7836	NPC103916
Intermediate Similarity	0.781	NPC111088
Intermediate Similarity	0.777	NPC145304
Intermediate Similarity	0.7744	NPC25648
Intermediate Similarity	0.773	NPC249425
Intermediate Similarity	0.7698	NPC218323
Intermediate Similarity	0.7676	NPC118419

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Drug Structure

NPD4579 OpenBabel08211705262D 26 28 0 0 1 0 0 0 0 0999 V2000 -1.7321 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -0.8660 -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 1.7321 1.0000 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 1.7321 -2.0000 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 2.5981 -0.5000 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 0.0000 3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 16 19 1 0 0 0 0 17 13 1 1 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 15 1 1 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007067
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11740218
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.18
ALogP	-0.3559
MLogP	3.33
XLogP	5.898
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	49.77
RO5 Violation	1