NPASS drugs

Drug Information

Drug ID:	NPD750
Drug Name:	Indoximod
Molecular Formula:	C12H14N2O2
Canonical SMILES:	OC(=O)[C@@H](Cc1cn(c2c1cccc2)C)N
Standard InCHI:	InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1
Standard InCHIKey:	ZADWXFSZEAPBJS-SNVBAGLBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD750

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	195
0.1-0.2	1604
0.2-0.3	9659
0.3-0.4	13935
0.4-0.5	2289
0.5-0.6	1370
0.6-0.7	1245
0.7-0.8	503
0.8-0.85	61
0.85-0.9	17
0.9-0.95	6
0.95-1	6

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	0.9623	NPC267885
High Similarity	0.956	NPC149155
High Similarity	0.956	NPC203468
High Similarity	0.956	NPC110500
High Similarity	0.9503	NPC126709
High Similarity	0.9503	NPC248041
High Similarity	0.9383	NPC283219
High Similarity	0.9321	NPC145885
High Similarity	0.9321	NPC84827
High Similarity	0.9321	NPC14113

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNCL003647; DNCL002238
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	405012
ChEBI
CAS Number

Drug Properties

Molecular Weight	218.11
ALogP	-0.9689
MLogP	2.34
XLogP	-0.721
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	68.25
RO5 Violation	0