NPASS drugs

Drug Information

Drug ID:	NPD7458
Drug Name:	MX-781
Molecular Formula:	C30H34O6
Canonical SMILES:	COCCOCOc1ccc(cc1C12CC3CC(C2)CC(C1)C3)C(=O)/C=C/c1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-9-7-25(27(31)8-4-20-2-5-24(6-3-20)29(32)33)15-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,32,33)/b8-4+
Standard InCHIKey:	JSLORBCSMVYNTA-XBXARRHUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7458

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	247
0.1-0.2	1105
0.2-0.3	1863
0.3-0.4	4056
0.4-0.5	7591
0.5-0.6	4638
0.6-0.7	5865
0.7-0.8	5435
0.8-0.85	90
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	0.8452	NPC48671
Intermediate Similarity	0.8442	NPC327962
Intermediate Similarity	0.8278	NPC477595
Intermediate Similarity	0.8269	NPC473579
Intermediate Similarity	0.8269	NPC140133
Intermediate Similarity	0.8269	NPC473680
Intermediate Similarity	0.8269	NPC475311
Intermediate Similarity	0.8269	NPC475454
Intermediate Similarity	0.8239	NPC109765
Intermediate Similarity	0.8228	NPC62051

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Drug Structure

NPD7458 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 -3.7387 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 0.6237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2286 -0.6011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8287 -0.4939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7175 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -1.0494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4504 -2.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -2.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 1 0 0 0 0 2 20 2 0 0 0 0 3 6 2 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 20 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014830
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.24
ALogP	-0.6111
MLogP	4.1
XLogP	8.202
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	82.06
RO5 Violation	2