NPASS drugs

Drug Information

Drug ID:	NPD1262
Drug Name:	Antiparasitics, Immtech
Molecular Formula:	C14H13N5
Canonical SMILES:	NC(=N)c1ccc2c(c1)[nH]c1c2ccc(c1)C(=N)N
Standard InCHI:	InChI=1S/C14H13N5/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)19-11(9)5-7/h1-6,19H,(H3,15,16)(H3,17,18)
Standard InCHIKey:	YMCKPWYBRAQGCR-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1262

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	904
0.1-0.2	8762
0.2-0.3	13081
0.3-0.4	4656
0.4-0.5	1526
0.5-0.6	1047
0.6-0.7	663
0.7-0.8	191
0.8-0.85	47
0.85-0.9	10
0.9-0.95	3
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	0.9225	NPC250361
High Similarity	0.9084	NPC473762
High Similarity	0.9015	NPC473587
High Similarity	0.8978	NPC312092
High Similarity	0.8947	NPC475428
High Similarity	0.8881	NPC179365
High Similarity	0.8881	NPC475450
High Similarity	0.8815	NPC473930
High Similarity	0.8806	NPC22079
High Similarity	0.8769	NPC41174

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Drug Structure

NPD1262 OpenBabel08211700192D 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5297 -1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 0.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 0.9673 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 -4.6252 1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -0.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -0.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0000 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 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	251.12
ALogP	-1.3736
MLogP	2.45
XLogP	2.12
HDA	5
HBD	5
Rotatable Bonds	4
TPSA	115.53
RO5 Violation	0