NPASS drugs

Drug Information

Drug ID:	NPD6104
Drug Name:	TEI-6522
Molecular Formula:	C24H37NO4
Canonical SMILES:	CCCCCCCCCCC(C(=Nc1c(OC)ccc2c1OCCC2=O)O)(C)C
Standard InCHI:	InChI=1S/C24H37NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)
Standard InCHIKey:	DJBINNZKEHJIFK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6104

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	212
0.1-0.2	1059
0.2-0.3	3345
0.3-0.4	8548
0.4-0.5	3918
0.5-0.6	7627
0.6-0.7	5178
0.7-0.8	1003
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	0.7956	NPC132751
Intermediate Similarity	0.7935	NPC70340
Intermediate Similarity	0.7912	NPC288854
Intermediate Similarity	0.7821	NPC315631
Intermediate Similarity	0.767	NPC204179
Intermediate Similarity	0.7651	NPC124269
Intermediate Similarity	0.759	NPC188879
Intermediate Similarity	0.7588	NPC236766
Intermediate Similarity	0.7588	NPC197252
Intermediate Similarity	0.7574	NPC325346

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Drug Structure

NPD6104 OpenBabel08211708292D 30 31 0 0 0 0 0 0 0 0999 V2000 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 3.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 3 0 0 0 23 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012752
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	403.27
ALogP	-1.781
MLogP	3.55
XLogP	6.731
HDA	3
HBD	1
Rotatable Bonds	17
TPSA	68.12
RO5 Violation	2