NPASS drugs

Drug Information

Drug ID:	NPD9112
Drug Name:	zeniplatin
Molecular Formula:	C6H8O4.C5H10N2O2.Pt
Canonical SMILES:	[O-]C(=O)C1(CCC1)C(=O)[O-].[N]CC(CO)(CO)C[N].[Pt+2]
Standard InCHI:	InChI=1S/C6H8O4.C5H10N2O2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-1-5(2-7,3-8)4-9;/h1-3H2,(H,7,8)(H,9,10);8-9H,1-4H2;/q;;+2/p-2
Standard InCHIKey:	YPARVBOICDQEFQ-UHFFFAOYSA-L
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9112

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	660
0.1-0.2	22512
0.2-0.3	6452
0.3-0.4	915
0.4-0.5	286
0.5-0.6	58
0.6-0.7	7
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6944	NPC313303
Remote Similarity	0.6486	NPC145217
Remote Similarity	0.6486	NPC84444
Remote Similarity	0.6364	NPC94144
Remote Similarity	0.6216	NPC141902
Remote Similarity	0.6176	NPC262962
Remote Similarity	0.6154	NPC328729
Remote Similarity	0.5882	NPC87529
Remote Similarity	0.5758	NPC110344
Remote Similarity	0.5676	NPC65940
Remote Similarity	0.5625	NPC236761
Remote Similarity	0.5625	NPC181588
Remote Similarity	0.5625	NPC136159

Drug Structure

NPD9112 OpenBabel08211713152D 22 20 0 0 0 0 0 0 0 0999 V2000 5.5000 -2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 -2.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 -0.6722 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5225 -0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -1.6855 0.0000 Pt 0 2 0 0 0 15 0 0 0 0 0 0 2.1340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M RAD 2 16 3 17 3 M CHG 3 8 -1 10 -1 20 2 M END $$$$

External Identifiers

TTD	DIB016527
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	134.11
ALogP	-2.7438
MLogP	1.57
XLogP	-2.556
HDA	4
HBD	4
Rotatable Bonds	8
TPSA	92.5
RO5 Violation	0