NPASS drugs

Drug Information

Drug ID:	NPD4357
Drug Name:	T-686
Molecular Formula:	C21H19NO5
Canonical SMILES:	COc1cc(/C=C2/C(=O)N=C(/C2=C/c2ccccc2)O)cc(c1OC)OC
Standard InCHI:	InChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+
Standard InCHIKey:	YQALUFAJAWGTQV-KAVGSWPWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4357

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	153
0.1-0.2	992
0.2-0.3	3191
0.3-0.4	9054
0.4-0.5	3516
0.5-0.6	4538
0.6-0.7	7465
0.7-0.8	1974
0.8-0.85	7
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	0.8288	NPC296898
Intermediate Similarity	0.8116	NPC166759
Intermediate Similarity	0.8069	NPC245120
Intermediate Similarity	0.8043	NPC474565
Intermediate Similarity	0.8	NPC262253
Intermediate Similarity	0.8	NPC71579
Intermediate Similarity	0.8	NPC473411
Intermediate Similarity	0.7975	NPC235628
Intermediate Similarity	0.7973	NPC214036
Intermediate Similarity	0.7973	NPC113236

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Drug Structure

NPD4357 OpenBabel08211705262D 28 30 0 0 0 0 0 0 0 0999 V2000 -5.3212 3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 5.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007627
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	365.13
ALogP	-0.4623
MLogP	3.11
XLogP	5.359
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	77.35
RO5 Violation	1