NPASS drugs

Drug Information

Drug ID:	NPD5344
Drug Name:	FR-111142
Molecular Formula:	C22H34O7
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C(C(O)C)O
Standard InCHI:	InChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14?,15?,16-,17-,19-,20-,21+,22+/m1/s1
Standard InCHIKey:	PBVLBMJXKARLBU-VWNABXHMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5344

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	152
0.1-0.2	843
0.2-0.3	2724
0.3-0.4	4146
0.4-0.5	10545
0.5-0.6	7237
0.6-0.7	4197
0.7-0.8	1016
0.8-0.85	24
0.85-0.9	6
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
High Similarity	0.8958	NPC472995
High Similarity	0.8854	NPC469583
High Similarity	0.8763	NPC472996
High Similarity	0.8763	NPC472997
High Similarity	0.8673	NPC472998
High Similarity	0.8515	NPC470972
Intermediate Similarity	0.8462	NPC181994
Intermediate Similarity	0.8438	NPC3952
Intermediate Similarity	0.8317	NPC38855
Intermediate Similarity	0.8316	NPC475087

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Drug Structure

NPD5344 OpenBabel08211706322D 31 33 0 0 1 0 0 0 0 0999 V2000 0.6907 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 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 -0.2753 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 1.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7588 0.9001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 1.8660 0.0000 C 0 0 2 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 4.5000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 6 0 0 0 17 21 1 1 0 0 0 17 29 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 4 1 1 0 0 0 21 29 1 0 0 0 0 22 11 1 6 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005251
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.23
ALogP	0.1433
MLogP	3.11
XLogP	1.577
HDA	7
HBD	2
Rotatable Bonds	16
TPSA	101.05
RO5 Violation	0