NPASS drugs

Drug Information

Drug ID:	NPD4732
Drug Name:	BAL-2299
Molecular Formula:	C21H30F6O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/CCCC(C/C=CC(C(F)(F)F)(C(F)(F)F)O)(C)C)C1
Standard InCHI:	InChI=1S/C21H30F6O3/c1-18(2,10-7-11-19(30,20(22,23)24)21(25,26)27)9-6-4-3-5-8-15-12-16(28)14-17(29)13-15/h3,5,7-8,11,16-17,28-30H,4,6,9-10,12-14H2,1-2H3/b5-3+,11-7-/t16-,17-/m1/s1
Standard InCHIKey:	PKGBMNJPRJDFJA-KROAHAAKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4732

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	82
0.1-0.2	809
0.2-0.3	3969
0.3-0.4	12019
0.4-0.5	9579
0.5-0.6	3924
0.6-0.7	489
0.7-0.8	19
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	0.7407	NPC324772
Intermediate Similarity	0.7317	NPC320525
Intermediate Similarity	0.726	NPC110241
Intermediate Similarity	0.7246	NPC48891
Intermediate Similarity	0.72	NPC73603
Intermediate Similarity	0.7183	NPC475931
Intermediate Similarity	0.7164	NPC35756
Intermediate Similarity	0.7162	NPC308844
Intermediate Similarity	0.716	NPC475980
Intermediate Similarity	0.7143	NPC320548

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Drug Structure

NPD4732 OpenBabel08211705272D 33 33 0 0 1 0 0 0 0 0999 V2000 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5622 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6962 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -7.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 -7.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 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 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 3 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 28 1 6 0 0 0 17 29 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009872
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.21
ALogP	2.7396
MLogP	2.78
XLogP	6.448
HDA	3
HBD	3
Rotatable Bonds	21
TPSA	60.69
RO5 Violation	1