NPASS drugs

Drug Information

Drug ID:	NPD6914
Drug Name:	BU-4514N
Molecular Formula:	C27H42N2O5
Canonical SMILES:	CC(CC1C(=CC2C(C1(C)C(=O)C1=C(O)CN=C1O)CCC(C2)C)C)OC1CCC(C(O1)C)N
Standard InCHI:	InChI=1S/C27H42N2O5/c1-14-6-7-19-18(10-14)11-15(2)20(12-16(3)33-23-9-8-21(28)17(4)34-23)27(19,5)25(31)24-22(30)13-29-26(24)32/h11,14,16-21,23,30H,6-10,12-13,28H2,1-5H3,(H,29,32)
Standard InCHIKey:	BYAQJXHMNLIQTL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6914

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	79
0.1-0.2	487
0.2-0.3	1784
0.3-0.4	9195
0.4-0.5	12096
0.5-0.6	6195
0.6-0.7	1031
0.7-0.8	23
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	0.7742	NPC476290
Intermediate Similarity	0.7619	NPC476269
Intermediate Similarity	0.7519	NPC476190
Intermediate Similarity	0.7445	NPC139585
Intermediate Similarity	0.7372	NPC201359
Intermediate Similarity	0.7292	NPC803
Intermediate Similarity	0.7258	NPC474563
Intermediate Similarity	0.7244	NPC474725
Intermediate Similarity	0.7222	NPC475800
Intermediate Similarity	0.7209	NPC469865

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Drug Structure

NPD6914 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.9019 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -7.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -4.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -5.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -4.6748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3251 -4.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -3.2105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5522 -6.1391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3657 -4.6748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3657 -3.6986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3251 -3.6986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3976 -5.6510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9940 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -4.6748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0827 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -3.2105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2430 -6.1391 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 -1.8127 -1.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -2.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -4.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -5.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -5.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 -7.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -1.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -1.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003958
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.31
ALogP	-0.7217
MLogP	3.66
XLogP	4.775
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	114.37
RO5 Violation	0