NPASS drugs

Drug Information

Drug ID:	NPD6856
Drug Name:	E-4080
Molecular Formula:	C27H34N4O3
Canonical SMILES:	COc1cc(CCN(CCCN=C(C/C=C/c2ccc(cc2)n2cncc2)O)C)cc(c1)OC
Standard InCHI:	InChI=1S/C27H34N4O3/c1-30(16-12-23-18-25(33-2)20-26(19-23)34-3)15-5-13-29-27(32)7-4-6-22-8-10-24(11-9-22)31-17-14-28-21-31/h4,6,8-11,14,17-21H,5,7,12-13,15-16H2,1-3H3,(H,29,32)/b6-4+
Standard InCHIKey:	QTTYQKNTVMKMMI-GQCTYLIASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6856

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	452
0.1-0.2	2860
0.2-0.3	9913
0.3-0.4	4316
0.4-0.5	10124
0.5-0.6	2355
0.6-0.7	775
0.7-0.8	93
0.8-0.85	2
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.819	NPC242923
Intermediate Similarity	0.8093	NPC308906
Intermediate Similarity	0.7763	NPC30540
Intermediate Similarity	0.7706	NPC477805
Intermediate Similarity	0.7706	NPC477806
Intermediate Similarity	0.7706	NPC477795
Intermediate Similarity	0.7706	NPC477796
Intermediate Similarity	0.7682	NPC136924
Intermediate Similarity	0.7578	NPC46970
Intermediate Similarity	0.7523	NPC475774

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6856 OpenBabel08211710072D 35 37 0 0 0 0 0 0 0 0999 V2000 -5.1962 -3.0000 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 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 -1.7321 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 22 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 24 31 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 29 2 3 0 0 0 27 32 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000826
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.26
ALogP	0.2243
MLogP	3.66
XLogP	5.032
HDA	5
HBD	1
Rotatable Bonds	17
TPSA	71.59
RO5 Violation	2