NPASS drugs

Drug Information

Drug ID:	NPD3121
Drug Name:	Mericitabine
Molecular Formula:	C18H26FN3O6
Canonical SMILES:	O=C(C(C)C)O[C@@H]1[C@@H](COC(=O)C(C)C)O[C@H]([C@]1(C)F)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1
Standard InCHIKey:	MLESJYFEMSJZLZ-MAAOGQSESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3121

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	44
0.1-0.2	1310
0.2-0.3	17592
0.3-0.4	10858
0.4-0.5	974
0.5-0.6	81
0.6-0.7	19
0.7-0.8	12
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	0.7957	NPC229249
Intermediate Similarity	0.7708	NPC190334
Intermediate Similarity	0.7708	NPC62927
Intermediate Similarity	0.7426	NPC329384
Intermediate Similarity	0.7273	NPC328806
Intermediate Similarity	0.7238	NPC328914
Intermediate Similarity	0.7212	NPC328779
Intermediate Similarity	0.7184	NPC6166
Intermediate Similarity	0.7184	NPC280946
Intermediate Similarity	0.7184	NPC226769
Intermediate Similarity	0.7115	NPC120887
Intermediate Similarity	0.7115	NPC90240
Remote Similarity	0.6699	NPC171116
Remote Similarity	0.66	NPC106780
Remote Similarity	0.6434	NPC318142
Remote Similarity	0.6408	NPC43246
Remote Similarity	0.6408	NPC89051
Remote Similarity	0.6341	NPC245534
Remote Similarity	0.6333	NPC313813
Remote Similarity	0.6226	NPC315063
Remote Similarity	0.6214	NPC112842
Remote Similarity	0.6214	NPC71339
Remote Similarity	0.6168	NPC324390
Remote Similarity	0.6111	NPC320249
Remote Similarity	0.6111	NPC322594
Remote Similarity	0.61	NPC325902
Remote Similarity	0.6038	NPC163352
Remote Similarity	0.6038	NPC210456
Remote Similarity	0.602	NPC315806
Remote Similarity	0.6	NPC17892
Remote Similarity	0.6	NPC36985
Remote Similarity	0.5946	NPC73765
Remote Similarity	0.5946	NPC283698
Remote Similarity	0.59	NPC469972
Remote Similarity	0.5856	NPC324516
Remote Similarity	0.5856	NPC318166
Remote Similarity	0.5818	NPC327344
Remote Similarity	0.578	NPC109188
Remote Similarity	0.5714	NPC329277
Remote Similarity	0.5701	NPC325723
Remote Similarity	0.562	NPC155087
Remote Similarity	0.562	NPC149843
Remote Similarity	0.5615	NPC325750
Remote Similarity	0.5615	NPC471255

Drug Structure

NPD3121 OpenBabel08211702562D 30 31 0 0 1 0 0 0 0 0999 V2000 -5.0255 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -4.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -5.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -4.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 2 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 -1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8445 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 -0.9706 -1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6615 -2.4456 0.0000 F 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 1.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -3.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 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 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 8 1 1 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 6 0 0 0 13 28 1 0 0 0 0 14 23 2 0 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 1 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 5 1 1 0 0 0 18 19 1 0 0 0 0 20 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000612
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16122663
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.18
ALogP	0.9637
MLogP	2.34
XLogP	2.677
HDA	9
HBD	2
Rotatable Bonds	15
TPSA	121.51
RO5 Violation	0