NPASS drugs

Drug Information

Drug ID:	NPD9012
Drug Name:	Satraplatin
Molecular Formula:	C6H13N.2C2H4O2.2ClH.H3N.Pt
Canonical SMILES:	NC1CCCCC1.[O-]C(=O)C.[O-]C(=O)C.N.[Cl-].[Cl-].[Pt+4]
Standard InCHI:	InChI=1S/C6H13N.2C2H4O2.2ClH.H3N.Pt/c7-6-4-2-1-3-5-6;21-2(3)4;;;;/h6H,1-5,7H2;21H3,(H,3,4);2*1H;1H3;/q;;;;;;+4/p-4
Standard InCHIKey:	CKNPWBAXEKSCRG-UHFFFAOYSA-J
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9012

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	12771
0.1-0.2	16274
0.2-0.3	1291
0.3-0.4	405
0.4-0.5	111
0.5-0.6	24
0.6-0.7	9
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC8576
Intermediate Similarity	0.8077	NPC125872
Intermediate Similarity	0.7692	NPC306277
Intermediate Similarity	0.7576	NPC251559
Intermediate Similarity	0.7	NPC313882
Remote Similarity	0.6923	NPC309330
Remote Similarity	0.6923	NPC28081
Remote Similarity	0.6923	NPC27869
Remote Similarity	0.6774	NPC51659
Remote Similarity	0.6562	NPC21157
Remote Similarity	0.6486	NPC167301
Remote Similarity	0.6429	NPC318947
Remote Similarity	0.6207	NPC83032
Remote Similarity	0.6	NPC324539
Remote Similarity	0.5926	NPC309715
Remote Similarity	0.5882	NPC320889
Remote Similarity	0.5676	NPC203203
Remote Similarity	0.5676	NPC74599

Drug Structure

NPD9012 OpenBabel08211713152D 24 18 0 0 0 0 0 0 0 0999 V2000 1.6392 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -2.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2354 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -2.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5579 -1.1130 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.6000 -7.2000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 10.4354 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -1.6199 0.0000 Pt 0 0 0 0 0 15 0 0 0 0 0 0 2.6785 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4354 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4354 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4354 -0.6000 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 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 5 11 -1 15 -1 16 -1 17 -1 19 4 M END $$$$

External Identifiers

TTD
DrugBank	DB04996
ChEMBL	CHEMBL3833367
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	85609
CAS Number	129580-63-8

Drug Properties

Molecular Weight	99.10
ALogP	-2.2403
MLogP	2.01
XLogP	1.262
HDA	1
HBD	1
Rotatable Bonds	1
TPSA	26.02
RO5 Violation	0