NPASS drugs

Drug Information

Drug ID:	NPD841
Drug Name:
Molecular Formula:	C12H18N2O5
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C(C)C)c(nc1=O)O
Standard InCHI:	InChI=1S/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
Standard InCHIKey:	PHUUXVYXSRZACJ-IVZWLZJFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD841

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	44
0.1-0.2	640
0.2-0.3	16705
0.3-0.4	11794
0.4-0.5	1529
0.5-0.6	132
0.6-0.7	20
0.7-0.8	14
0.8-0.85	4
0.85-0.9	3
0.9-0.95	5
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
High Similarity	0.939	NPC112842
High Similarity	0.939	NPC71339
High Similarity	0.907	NPC171116
High Similarity	0.9059	NPC210456
High Similarity	0.9059	NPC163352
High Similarity	0.8667	NPC318166
High Similarity	0.8667	NPC324516
High Similarity	0.8652	NPC327344
Intermediate Similarity	0.8372	NPC106780
Intermediate Similarity	0.8214	NPC325902

Showing 1 to 10 of 50 entries

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Drug Structure

NPD841 OpenBabel08201723412D 22 23 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 1.7796 -0.0933 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 2.3554 -2.6160 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 2.4487 -0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 1.7677 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -4.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 6 0 0 0 9 5 1 1 0 0 0 9 19 1 0 0 0 0 10 3 1 1 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	512735
ChEBI
CAS Number

Drug Properties

Molecular Weight	270.12
ALogP	-1.8398
MLogP	2.01
XLogP	-0.032
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	102.59
RO5 Violation	0