NPASS drugs

Drug Information

Drug ID:	NPD1196
Drug Name:	Olsalazine
Molecular Formula:	C14H10N2O6
Canonical SMILES:	OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)O)ccc1O
Standard InCHI:	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
Standard InCHIKey:	QQBDLJCYGRGAKP-FOCLMDBBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1196

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	211
0.1-0.2	1429
0.2-0.3	4362
0.3-0.4	8124
0.4-0.5	5532
0.5-0.6	9485
0.6-0.7	1683
0.7-0.8	55
0.8-0.85	4
0.85-0.9	3
0.9-0.95	2
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	0.9143	NPC323798
High Similarity	0.9124	NPC316574
High Similarity	0.8675	NPC475983
High Similarity	0.8675	NPC199737
High Similarity	0.8592	NPC181526
Intermediate Similarity	0.8397	NPC471778
Intermediate Similarity	0.8344	NPC112336
Intermediate Similarity	0.8344	NPC474814
Intermediate Similarity	0.8095	NPC301702
Intermediate Similarity	0.7838	NPC314252

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Drug Structure

NPD1196 OpenBabel08211700192D 26 27 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 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 -5.1962 -3.0000 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 -5.1962 -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 -4.3301 -1.5000 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 -6.0622 -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 -6.0622 -2.5000 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 -6.9282 -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 -3.4641 -1.0000 0.0000 N 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 -6.9282 -3.0000 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 -6.9282 -0.0000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 H 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 -8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011348
DrugBank	DB01250
ChEMBL	CHEMBL425
IUPHAR/BPS
PharmaGKB	PA450700
KEGG Drug	D00727
PubChem CID
ChEBI
CAS Number	15722-48-2

Drug Properties

Molecular Weight	302.05
ALogP	-1.4002
MLogP	2.12
XLogP	3.638
HDA	6
HBD	4
Rotatable Bonds	8
TPSA	139.78
RO5 Violation	0