NPASS drugs

Drug Information

Drug ID:	NPD6685
Drug Name:	Latanoprost
Molecular Formula:	C26H40O5
Canonical SMILES:	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O
Standard InCHI:	InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
Standard InCHIKey:	GGXICVAJURFBLW-CEYXHVGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6685

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	129
0.1-0.2	478
0.2-0.3	1249
0.3-0.4	3348
0.4-0.5	7290
0.5-0.6	15835
0.6-0.7	2310
0.7-0.8	247
0.8-0.85	4
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	0.8142	NPC9274
Intermediate Similarity	0.8131	NPC19136
Intermediate Similarity	0.8056	NPC321670
Intermediate Similarity	0.8	NPC477366
Intermediate Similarity	0.7944	NPC474820
Intermediate Similarity	0.7944	NPC475978
Intermediate Similarity	0.7934	NPC477365
Intermediate Similarity	0.7903	NPC239358
Intermediate Similarity	0.7903	NPC233692
Intermediate Similarity	0.7869	NPC477370

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6685 OpenBabel08211710072D 34 35 0 0 1 0 0 0 0 0999 V2000 -1.5213 -8.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -9.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -8.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1054 -6.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -7.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -7.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 21 15 1 6 0 0 0 21 27 1 0 0 0 0 22 12 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 17 1 6 0 0 0 23 25 1 0 0 0 0 24 28 1 1 0 0 0 25 29 1 1 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001216
DrugBank	DB00654
ChEMBL	CHEMBL1051
IUPHAR/BPS	1961
PharmaGKB	PA164774763
KEGG Drug	D00356
PubChem CID	5311221
ChEBI	6384
CAS Number	130209-82-4

Drug Properties

Molecular Weight	432.29
ALogP	-2.1966
MLogP	3.77
XLogP	6.43
HDA	5
HBD	3
Rotatable Bonds	19
TPSA	86.99
RO5 Violation	2