NPASS drugs

Drug Information

Drug ID:	NPD6446
Drug Name:	DMP-543
Molecular Formula:	C26H18F2N2O
Canonical SMILES:	Fc1nccc(c1)CC1(Cc2ccnc(c2)F)c2ccccc2C(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
Standard InCHIKey:	MUJBUUDUXGDXLW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6446

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	427
0.1-0.2	2216
0.2-0.3	9385
0.3-0.4	13101
0.4-0.5	3431
0.5-0.6	1491
0.6-0.7	783
0.7-0.8	55
0.8-0.85	1
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	0.8284	NPC237188
Intermediate Similarity	0.7929	NPC70949
Intermediate Similarity	0.7861	NPC157583
Intermediate Similarity	0.7784	NPC80681
Intermediate Similarity	0.7771	NPC471997
Intermediate Similarity	0.7647	NPC265100
Intermediate Similarity	0.7622	NPC477974
Intermediate Similarity	0.7622	NPC34837
Intermediate Similarity	0.7609	NPC128244
Intermediate Similarity	0.7569	NPC255909

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Drug Structure

NPD6446 OpenBabel08211710072D 31 35 0 0 0 0 0 0 0 0999 V2000 2.7515 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1265 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -3.8889 0.0000 N 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 5.6682 1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.14
ALogP	0.7504
MLogP	3.77
XLogP	8.844
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	42.85
RO5 Violation	1