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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	79623
0.1-0.2	131586
0.2-0.3	506
0.3-0.4	13
0.4-0.5	12
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
		NPC

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