NPASS drugs

Drug Information

Drug ID:	NPD4180
Drug Name:	Tamsulosin
Molecular Formula:	C20H28N2O5S
Canonical SMILES:	CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C
Standard InCHI:	InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
Standard InCHIKey:	DRHKJLXJIQTDTD-OAHLLOKOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4180

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	167
0.1-0.2	1435
0.2-0.3	9144
0.3-0.4	4519
0.4-0.5	7018
0.5-0.6	7343
0.6-0.7	1229
0.7-0.8	33
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	1.0	NPC206372
High Similarity	1.0	NPC203424
Intermediate Similarity	0.7517	NPC320242
Intermediate Similarity	0.7432	NPC298486
Intermediate Similarity	0.7405	NPC323204
Intermediate Similarity	0.7383	NPC328267
Intermediate Similarity	0.7343	NPC26524
Intermediate Similarity	0.7338	NPC307123
Intermediate Similarity	0.7338	NPC247018
Intermediate Similarity	0.7338	NPC97870

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Drug Structure

NPD4180 OpenBabel08211704332D 31 32 0 0 1 0 0 0 0 0999 V2000 10.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 2 1 1 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000086
DrugBank	DB00706
ChEMBL	CHEMBL836
IUPHAR/BPS	488
PharmaGKB	PA451583
KEGG Drug
PubChem CID	129211
ChEBI	9398
CAS Number	106133-20-4

Drug Properties

Molecular Weight	408.17
ALogP	-1.2777
MLogP	2.78
XLogP	2.678
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	108.26
RO5 Violation	1