NPASS drugs

Drug Information

Drug ID:	NPD5632
Drug Name:	Bopindolol
Molecular Formula:	C23H28N2O3
Canonical SMILES:	O=C(c1ccccc1)OC(COc1cccc2c1cc([nH]2)C)CNC(C)(C)C
Standard InCHI:	InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3
Standard InCHIKey:	UUOJIACWOAYWEZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD5632

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	288
0.1-0.2	1853
0.2-0.3	8863
0.3-0.4	3926
0.4-0.5	11148
0.5-0.6	3054
0.6-0.7	1353
0.7-0.8	382
0.8-0.85	23
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	0.8462	NPC152768
Intermediate Similarity	0.8462	NPC148183
Intermediate Similarity	0.8431	NPC4687
Intermediate Similarity	0.8349	NPC198503
Intermediate Similarity	0.8333	NPC169402
Intermediate Similarity	0.8325	NPC116238
Intermediate Similarity	0.8269	NPC87413
Intermediate Similarity	0.8263	NPC280799
Intermediate Similarity	0.8252	NPC249583
Intermediate Similarity	0.823	NPC310211

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Drug Structure

NPD5632 OpenBabel08211708292D 30 32 0 0 1 0 0 0 0 0999 V2000 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 4.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 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 -4.2072 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 1.3309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 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 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.8309 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 -4.2072 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008141
DrugBank	DB08807
ChEMBL	CHEMBL357995
IUPHAR/BPS
PharmaGKB	PA165958425
KEGG Drug	D07537
PubChem CID
ChEBI	355377
CAS Number	62658-63-3

Drug Properties

Molecular Weight	380.21
ALogP	0.3599
MLogP	3.44
XLogP	6.02
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	63.35
RO5 Violation	1