NPASS drugs

Drug Information

Drug ID:	NPD9584
Drug Name:	Amdoxovir
Molecular Formula:	C9H12N6O3
Canonical SMILES:	OC[C@@H]1OC[C@@H](O1)n1cnc2c1nc(=N)[nH]c2N
Standard InCHI:	InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1
Standard InCHIKey:	RLAHNGKRJJEIJL-RFZPGFLSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9584

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	738
0.1-0.2	23869
0.2-0.3	5212
0.3-0.4	797
0.4-0.5	130
0.5-0.6	76
0.6-0.7	61
0.7-0.8	7
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	0.7541	NPC327579
Intermediate Similarity	0.7405	NPC262926
Intermediate Similarity	0.7348	NPC320818
Intermediate Similarity	0.7348	NPC61198
Intermediate Similarity	0.7121	NPC324009
Intermediate Similarity	0.708	NPC186619
Intermediate Similarity	0.7068	NPC319221
Remote Similarity	0.6978	NPC211820
Remote Similarity	0.6978	NPC251233
Remote Similarity	0.6978	NPC318590
Remote Similarity	0.6929	NPC89147
Remote Similarity	0.6929	NPC317746
Remote Similarity	0.6929	NPC177169
Remote Similarity	0.6929	NPC274384
Remote Similarity	0.6879	NPC64705
Remote Similarity	0.6879	NPC232408
Remote Similarity	0.6812	NPC129756
Remote Similarity	0.6763	NPC317821
Remote Similarity	0.6667	NPC229974
Remote Similarity	0.6619	NPC30326
Remote Similarity	0.6597	NPC309832
Remote Similarity	0.6587	NPC313547
Remote Similarity	0.6573	NPC21448
Remote Similarity	0.6573	NPC107374
Remote Similarity	0.6573	NPC156461
Remote Similarity	0.6528	NPC164665
Remote Similarity	0.6528	NPC189068
Remote Similarity	0.6525	NPC161659
Remote Similarity	0.6525	NPC209525
Remote Similarity	0.6483	NPC269827
Remote Similarity	0.6483	NPC219313
Remote Similarity	0.6434	NPC314152
Remote Similarity	0.6434	NPC315642
Remote Similarity	0.6434	NPC74306
Remote Similarity	0.6429	NPC323091
Remote Similarity	0.6395	NPC136349
Remote Similarity	0.6393	NPC59314
Remote Similarity	0.6383	NPC33996
Remote Similarity	0.6376	NPC321052
Remote Similarity	0.6309	NPC185991
Remote Similarity	0.6309	NPC85689
Remote Similarity	0.6309	NPC211025
Remote Similarity	0.629	NPC119133
Remote Similarity	0.6267	NPC472816
Remote Similarity	0.6267	NPC328479
Remote Similarity	0.6267	NPC321814
Remote Similarity	0.6258	NPC14590
Remote Similarity	0.625	NPC41958
Remote Similarity	0.6242	NPC150853
Remote Similarity	0.6225	NPC212551
Remote Similarity	0.6225	NPC130586
Remote Similarity	0.6225	NPC164952
Remote Similarity	0.6225	NPC302778
Remote Similarity	0.6216	NPC121222
Remote Similarity	0.6209	NPC239737
Remote Similarity	0.6184	NPC174802
Remote Similarity	0.6169	NPC195140
Remote Similarity	0.6148	NPC109322
Remote Similarity	0.6148	NPC293163
Remote Similarity	0.6144	NPC224076
Remote Similarity	0.6133	NPC326694
Remote Similarity	0.6104	NPC316618
Remote Similarity	0.6104	NPC226245
Remote Similarity	0.6093	NPC161224
Remote Similarity	0.6053	NPC207633
Remote Similarity	0.6048	NPC476561
Remote Similarity	0.6031	NPC63433
Remote Similarity	0.6	NPC10466
Remote Similarity	0.5975	NPC324484
Remote Similarity	0.5938	NPC325906
Remote Similarity	0.5935	NPC52238
Remote Similarity	0.5897	NPC54320
Remote Similarity	0.5897	NPC313754
Remote Similarity	0.5897	NPC311197
Remote Similarity	0.5887	NPC332382
Remote Similarity	0.587	NPC180493
Remote Similarity	0.5868	NPC51000
Remote Similarity	0.5864	NPC290959
Remote Similarity	0.5854	NPC320256
Remote Similarity	0.5846	NPC47936
Remote Similarity	0.5827	NPC476099
Remote Similarity	0.5821	NPC278549
Remote Similarity	0.5804	NPC57279
Remote Similarity	0.5775	NPC246193
Remote Similarity	0.5703	NPC476562
Remote Similarity	0.5673	NPC24589
Remote Similarity	0.5665	NPC78941
Remote Similarity	0.5665	NPC282458
Remote Similarity	0.5664	NPC104011
Remote Similarity	0.5644	NPC261595
Remote Similarity	0.5629	NPC326529
Remote Similarity	0.561	NPC324033
Remote Similarity	0.561	NPC321458
Remote Similarity	0.5606	NPC312187
Remote Similarity	0.5606	NPC4837

Drug Structure

NPD9584 OpenBabel08211713452D 23 25 0 0 1 0 0 0 0 0999 V2000 3.7917 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1226 -0.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -1.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 0.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 3 15 1 0 0 0 0 4 2 1 6 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 1 1 6 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000194
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	124088
ChEBI
CAS Number

Drug Properties

Molecular Weight	252.10
ALogP	-2.2815
MLogP	1.46
XLogP	-0.517
HDA	9
HBD	4
Rotatable Bonds	4
TPSA	130.77
RO5 Violation	0