NPASS drugs

Drug Information

Drug ID:	NPD6653
Drug Name:	Travoprost
Molecular Formula:	C26H35F3O6
Canonical SMILES:	CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)C
Standard InCHI:	InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
Standard InCHIKey:	MKPLKVHSHYCHOC-AHTXBMBWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6653

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	190
0.1-0.2	797
0.2-0.3	1953
0.3-0.4	4428
0.4-0.5	8945
0.5-0.6	4052
0.6-0.7	8964
0.7-0.8	1561
0.8-0.85	0
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	0.7972	NPC281780
Intermediate Similarity	0.7958	NPC475029
Intermediate Similarity	0.7958	NPC476018
Intermediate Similarity	0.7931	NPC100675
Intermediate Similarity	0.7887	NPC471110
Intermediate Similarity	0.7883	NPC170749
Intermediate Similarity	0.7883	NPC280767
Intermediate Similarity	0.7832	NPC113295
Intermediate Similarity	0.7832	NPC470990
Intermediate Similarity	0.7832	NPC475011

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Drug Structure

NPD6653 OpenBabel08211710072D 38 39 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 -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 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.0055 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 -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 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 3.5686 0.0055 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 2.7026 -2.4945 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 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 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 4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 2.3715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 1.5055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.0055 0.0000 F 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 2.7026 -1.4945 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 26 1 0 0 0 0 19 12 1 6 0 0 0 19 30 1 0 0 0 0 20 34 1 0 0 0 0 21 10 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 13 1 6 0 0 0 22 24 1 0 0 0 0 23 31 1 1 0 0 0 24 32 1 1 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000274
DrugBank	DB00287
ChEMBL	CHEMBL1200799
IUPHAR/BPS	7102
PharmaGKB	PA164781371
KEGG Drug	D01964
PubChem CID	5282226
ChEBI	746859
CAS Number	157283-68-6

Drug Properties

Molecular Weight	500.24
ALogP	-0.5152
MLogP	3.33
XLogP	5.175
HDA	5
HBD	3
Rotatable Bonds	22
TPSA	96.22
RO5 Violation	2