NPASS drugs

Drug Information

Drug ID:	NPD6643
Drug Name:	E-5324
Molecular Formula:	C26H34N4O2
Canonical SMILES:	CCCCN=C(Nc1c(OCCCn2cnc(c2CC)c2ccccc2)cccc1C)O
Standard InCHI:	InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31)
Standard InCHIKey:	NQZTZGNLFLQHKG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6643

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	412
0.1-0.2	3006
0.2-0.3	9743
0.3-0.4	7516
0.4-0.5	7113
0.5-0.6	2252
0.6-0.7	775
0.7-0.8	73
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	0.7793	NPC26679
Intermediate Similarity	0.7743	NPC30540
Intermediate Similarity	0.7713	NPC160666
Intermediate Similarity	0.7667	NPC476138
Intermediate Similarity	0.7667	NPC245816
Intermediate Similarity	0.7667	NPC475774
Intermediate Similarity	0.7653	NPC185782
Intermediate Similarity	0.7604	NPC8022
Intermediate Similarity	0.7604	NPC470799
Intermediate Similarity	0.7593	NPC476287

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Drug Structure

NPD6643 OpenBabel08211710072D 34 36 0 0 0 0 0 0 0 0999 V2000 -3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 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 -5.9128 -2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 32 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 3 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.27
ALogP	-0.8122
MLogP	3.66
XLogP	7.495
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	71.67
RO5 Violation	2