NPASS drugs

Drug Information

Drug ID:	NPD1772
Drug Name:
Molecular Formula:	C15H22N2O5
Canonical SMILES:	O/N=C(/c1ccc(cc1OC)OC)CN=C(OC(C)(C)C)O
Standard InCHI:	InChI=1S/C15H22N2O5/c1-15(2,3)22-14(18)16-9-12(17-19)11-7-6-10(20-4)8-13(11)21-5/h6-8,19H,9H2,1-5H3,(H,16,18)/b17-12+
Standard InCHIKey:	FUHBRBIMEJUOSB-SFQUDFHCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1772

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	124
0.1-0.2	994
0.2-0.3	4618
0.3-0.4	8630
0.4-0.5	3917
0.5-0.6	8261
0.6-0.7	4160
0.7-0.8	186
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	0.7895	NPC43275
Intermediate Similarity	0.7883	NPC29477
Intermediate Similarity	0.7868	NPC211218
Intermediate Similarity	0.781	NPC95733
Intermediate Similarity	0.781	NPC62101
Intermediate Similarity	0.7724	NPC296898
Intermediate Similarity	0.7692	NPC166837
Intermediate Similarity	0.7632	NPC276665
Intermediate Similarity	0.7632	NPC265473
Intermediate Similarity	0.7597	NPC309982

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Drug Structure

NPD1772 OpenBabel08211701082D 24 24 0 0 0 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 1.7321 1.0000 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 -0.0000 1.0000 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 0.8660 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 0.8660 -1.5000 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 3.4641 -2.0000 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 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 0.8660 2.5000 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 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 3 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002087
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16740558
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.15
ALogP	0.9755
MLogP	2.34
XLogP	2.368
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	92.87
RO5 Violation	0