NPASS drugs

Drug Information

Drug ID:	NPD4084
Drug Name:
Molecular Formula:	C20H25N3O5
Canonical SMILES:	COc1ccc(cc1OC)CCNCCCNC(=O)c1ccc(cc1)N(=O)=O
Standard InCHI:	InChI=1S/C20H25N3O5/c1-27-18-9-4-15(14-19(18)28-2)10-13-21-11-3-12-22-20(24)16-5-7-17(8-6-16)23(25)26/h4-9,14,21H,3,10-13H2,1-2H3,(H,22,24)
Standard InCHIKey:	XEAKAKKNLOUHDV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4084

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	266
0.1-0.2	1682
0.2-0.3	7457
0.3-0.4	4709
0.4-0.5	5915
0.5-0.6	9732
0.6-0.7	1069
0.7-0.8	60
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	0.7668	NPC71124
Intermediate Similarity	0.7581	NPC288305
Intermediate Similarity	0.7563	NPC207971
Intermediate Similarity	0.7552	NPC254957
Intermediate Similarity	0.7538	NPC5374
Intermediate Similarity	0.7538	NPC222561
Intermediate Similarity	0.7527	NPC283810
Intermediate Similarity	0.7525	NPC268077
Intermediate Similarity	0.75	NPC119669
Intermediate Similarity	0.745	NPC308943

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Drug Structure

NPD4084 OpenBabel08211704332D 30 31 0 0 0 0 0 0 0 0999 V2000 1.7321 1.0000 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -2.5981 -1.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 -0.0000 -0.0000 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 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015899
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.18
ALogP	-0.4963
MLogP	2.78
XLogP	3.427
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	102.73
RO5 Violation	1