NPASS drugs

Drug Information

Drug ID:	NPD6830
Drug Name:
Molecular Formula:	C27H32NO
Canonical SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+](C)(C)C)/c1ccccc1
Standard InCHI:	InChI=1S/C27H32NO/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4/h6-19H,5,20-21H2,1-4H3/q+1/b27-26-
Standard InCHIKey:	BRNGYAFDUAROCE-RQZHXJHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6830

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	141
0.1-0.2	1125
0.2-0.3	3329
0.3-0.4	9850
0.4-0.5	3128
0.5-0.6	7949
0.6-0.7	4948
0.7-0.8	411
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9402	NPC255253
Intermediate Similarity	0.8214	NPC316797
Intermediate Similarity	0.8198	NPC313918
Intermediate Similarity	0.8174	NPC326801
Intermediate Similarity	0.816	NPC328267
Intermediate Similarity	0.813	NPC263835
Intermediate Similarity	0.8088	NPC247298
Intermediate Similarity	0.8049	NPC256369
Intermediate Similarity	0.8	NPC26524
Intermediate Similarity	0.7984	NPC321133

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6830 OpenBabel08211710072D 29 31 0 0 0 0 0 0 0 0999 V2000 5.5000 -4.3301 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 -1.0000 0.0000 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 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 1 28 1 M END $$$$

External Identifiers

TTD	DNC011089
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3033898
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.25
ALogP	-0.8844
MLogP	4.21
XLogP	10.565
HDA	0
HBD	0
Rotatable Bonds	12
TPSA	9.23
RO5 Violation	1