NPASS drugs

Drug Information

Drug ID:	NPD8209
Drug Name:	Alanosine
Molecular Formula:	C3H7N3O4
Canonical SMILES:	O=NN(C[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1
Standard InCHIKey:	MLFKVJCWGUZWNV-REOHCLBHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8209

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	4876
0.1-0.2	22504
0.2-0.3	2746
0.3-0.4	524
0.4-0.5	91
0.5-0.6	92
0.6-0.7	48
0.7-0.8	6
0.8-0.85	2
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	NPC316168
Intermediate Similarity	0.8182	NPC326212
Intermediate Similarity	0.8182	NPC237525
Intermediate Similarity	0.7273	NPC116709
Intermediate Similarity	0.7273	NPC272614
Intermediate Similarity	0.7273	NPC21290
Intermediate Similarity	0.7143	NPC208793
Intermediate Similarity	0.7143	NPC285322
Intermediate Similarity	0.7111	NPC63621
Remote Similarity	0.6977	NPC114517
Remote Similarity	0.6863	NPC136159
Remote Similarity	0.678	NPC273037
Remote Similarity	0.6739	NPC124886
Remote Similarity	0.6667	NPC66043
Remote Similarity	0.6667	NPC53449
Remote Similarity	0.6667	NPC185755
Remote Similarity	0.6667	NPC213876
Remote Similarity	0.6667	NPC121517
Remote Similarity	0.6667	NPC168375
Remote Similarity	0.6667	NPC326992
Remote Similarity	0.6531	NPC317691
Remote Similarity	0.6531	NPC110533
Remote Similarity	0.6531	NPC226265
Remote Similarity	0.6531	NPC219143
Remote Similarity	0.6531	NPC254482
Remote Similarity	0.6531	NPC326808
Remote Similarity	0.6471	NPC329263
Remote Similarity	0.6429	NPC60672
Remote Similarity	0.6429	NPC322091
Remote Similarity	0.6415	NPC153370
Remote Similarity	0.64	NPC167986
Remote Similarity	0.64	NPC291186
Remote Similarity	0.6346	NPC228932
Remote Similarity	0.6346	NPC309658
Remote Similarity	0.6346	NPC297220
Remote Similarity	0.6316	NPC327831
Remote Similarity	0.6316	NPC10915
Remote Similarity	0.6275	NPC126925
Remote Similarity	0.6275	NPC198301
Remote Similarity	0.6275	NPC132307
Remote Similarity	0.6275	NPC325097
Remote Similarity	0.6226	NPC181588
Remote Similarity	0.6226	NPC118187
Remote Similarity	0.6182	NPC125736
Remote Similarity	0.6182	NPC114990
Remote Similarity	0.6154	NPC327698
Remote Similarity	0.6154	NPC118459
Remote Similarity	0.6111	NPC140872
Remote Similarity	0.6111	NPC318523
Remote Similarity	0.6111	NPC93081
Remote Similarity	0.6047	NPC126681
Remote Similarity	0.6038	NPC136476
Remote Similarity	0.6038	NPC49952
Remote Similarity	0.6	NPC324825
Remote Similarity	0.6	NPC112890
Remote Similarity	0.6	NPC316231
Remote Similarity	0.6	NPC286989
Remote Similarity	0.5965	NPC329495
Remote Similarity	0.5926	NPC204364
Remote Similarity	0.5893	NPC315977
Remote Similarity	0.5893	NPC273330
Remote Similarity	0.5893	NPC137958
Remote Similarity	0.5833	NPC9294
Remote Similarity	0.5738	NPC327895
Remote Similarity	0.5738	NPC43169
Remote Similarity	0.5738	NPC93861
Remote Similarity	0.5738	NPC112224
Remote Similarity	0.5714	NPC170739
Remote Similarity	0.5714	NPC93888
Remote Similarity	0.5714	NPC322206
Remote Similarity	0.5714	NPC174246
Remote Similarity	0.5714	NPC328378
Remote Similarity	0.5714	NPC84636
Remote Similarity	0.5714	NPC62045
Remote Similarity	0.5714	NPC43204
Remote Similarity	0.5714	NPC152451
Remote Similarity	0.5714	NPC193989
Remote Similarity	0.5714	NPC270805
Remote Similarity	0.5714	NPC226027
Remote Similarity	0.5714	NPC162620
Remote Similarity	0.5714	NPC245027
Remote Similarity	0.569	NPC197087
Remote Similarity	0.569	NPC190184
Remote Similarity	0.5667	NPC325985
Remote Similarity	0.5614	NPC319175
Remote Similarity	0.56	NPC18188

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	149.04
ALogP	-1.7093
MLogP	1.02
XLogP	-4.222
HDA	3
HBD	3
Rotatable Bonds	7
TPSA	116.22
RO5 Violation	0