NPASS drugs

Drug Information

Drug ID:	NPD406
Drug Name:	Anagrelide Hydrochloride
Molecular Formula:	C10H7Cl2N3O.ClH
Canonical SMILES:	OC1=NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl.Cl
Standard InCHI:	InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
Standard InCHIKey:	TVWRQCIPWUCNMI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD406

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	531
0.1-0.2	9539
0.2-0.3	13378
0.3-0.4	4901
0.4-0.5	2202
0.5-0.6	321
0.6-0.7	14
0.7-0.8	4
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
Intermediate Similarity	0.7163	NPC283130
Intermediate Similarity	0.7163	NPC328683
Intermediate Similarity	0.7071	NPC317564
Intermediate Similarity	0.7068	NPC164802
Remote Similarity	0.6644	NPC226662
Remote Similarity	0.6596	NPC288232
Remote Similarity	0.6494	NPC325599
Remote Similarity	0.6364	NPC313352
Remote Similarity	0.634	NPC207428
Remote Similarity	0.6235	NPC324445
Remote Similarity	0.6231	NPC78154
Remote Similarity	0.6224	NPC296163
Remote Similarity	0.6111	NPC314141
Remote Similarity	0.6111	NPC187036
Remote Similarity	0.6096	NPC125416
Remote Similarity	0.6087	NPC178681
Remote Similarity	0.6054	NPC192209
Remote Similarity	0.6013	NPC300299
Remote Similarity	0.5974	NPC476950
Remote Similarity	0.5949	NPC184437
Remote Similarity	0.5924	NPC476685
Remote Similarity	0.5924	NPC476689
Remote Similarity	0.5924	NPC476687
Remote Similarity	0.5879	NPC471609
Remote Similarity	0.5874	NPC77294
Remote Similarity	0.5871	NPC478079
Remote Similarity	0.5848	NPC84317
Remote Similarity	0.5789	NPC240134
Remote Similarity	0.578	NPC154478
Remote Similarity	0.5743	NPC205652
Remote Similarity	0.5743	NPC470550
Remote Similarity	0.5741	NPC122553
Remote Similarity	0.5733	NPC313449
Remote Similarity	0.5706	NPC83214
Remote Similarity	0.5706	NPC49217
Remote Similarity	0.5695	NPC264580
Remote Similarity	0.5693	NPC108339
Remote Similarity	0.569	NPC477591
Remote Similarity	0.5674	NPC291610
Remote Similarity	0.5674	NPC329375
Remote Similarity	0.5673	NPC117032
Remote Similarity	0.5671	NPC207554
Remote Similarity	0.5669	NPC469949
Remote Similarity	0.5667	NPC147957
Remote Similarity	0.5664	NPC313810
Remote Similarity	0.5636	NPC2823
Remote Similarity	0.5636	NPC471574
Remote Similarity	0.5634	NPC471310
Remote Similarity	0.5634	NPC474430
Remote Similarity	0.5629	NPC477890
Remote Similarity	0.5622	NPC83381

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	255.00
ALogP	0.6124
MLogP	1.9
XLogP	1.989
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	48.19
RO5 Violation	0