NPASS drugs

Drug Information

Drug ID:	NPD2359
Drug Name:	Balsalazide Disodium
Molecular Formula:	C17H15N3O6.2Na
Canonical SMILES:	[O-]C(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
Standard InCHIKey:	CKMOQBVBEGCJGW-LLIZZRELSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2359

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	220
0.1-0.2	1566
0.2-0.3	6820
0.3-0.4	5524
0.4-0.5	9748
0.5-0.6	6603
0.6-0.7	387
0.7-0.8	17
0.8-0.85	4
0.85-0.9	1
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8614	NPC471778
Intermediate Similarity	0.8424	NPC199737
Intermediate Similarity	0.8129	NPC112336
Intermediate Similarity	0.8129	NPC474814
Intermediate Similarity	0.8089	NPC316574
Intermediate Similarity	0.7901	NPC323798
Intermediate Similarity	0.7778	NPC475983
Intermediate Similarity	0.7778	NPC301702
Intermediate Similarity	0.7654	NPC181526
Intermediate Similarity	0.7333	NPC242933

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD2359 OpenBabel08211702172D 30 29 0 0 0 0 0 0 0 0999 V2000 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -1.4447 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.1603 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 9.1603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 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 25 2 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 26 30 1 0 0 0 0 M CHG 4 21 -1 23 -1 27 1 28 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	355.08
ALogP	-2.5399
MLogP	2.34
XLogP	3.021
HDA	8
HBD	2
Rotatable Bonds	11
TPSA	154.31
RO5 Violation	0