NPASS drugs

Drug Information

Drug ID:	NPD1702
Drug Name:	Maribavir
Molecular Formula:	C15H19Cl2N3O4
Canonical SMILES:	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(=NC(C)C)[nH]c2c1cc(Cl)c(c2)Cl
Standard InCHI:	InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1
Standard InCHIKey:	KJFBVJALEQWJBS-XUXIUFHCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1702

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	190
0.1-0.2	3561
0.2-0.3	17256
0.3-0.4	6708
0.4-0.5	2920
0.5-0.6	250
0.6-0.7	5
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 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
Remote Similarity	0.6243	NPC172937
Remote Similarity	0.6243	NPC94167
Remote Similarity	0.6125	NPC125416
Remote Similarity	0.6022	NPC85651
Remote Similarity	0.6011	NPC300631
Remote Similarity	0.5877	NPC44357
Remote Similarity	0.5877	NPC24661
Remote Similarity	0.5852	NPC275134
Remote Similarity	0.5852	NPC265592
Remote Similarity	0.5846	NPC475094
Remote Similarity	0.5826	NPC256007
Remote Similarity	0.5826	NPC473702
Remote Similarity	0.5824	NPC469949
Remote Similarity	0.5808	NPC112839
Remote Similarity	0.5808	NPC137437
Remote Similarity	0.5783	NPC243782
Remote Similarity	0.5752	NPC317642
Remote Similarity	0.5714	NPC68650
Remote Similarity	0.5694	NPC471663
Remote Similarity	0.5658	NPC158055
Remote Similarity	0.5605	NPC474430

Drug Structure

NPD1702 OpenBabel08211701082D 28 30 0 0 1 0 0 0 0 0999 V2000 1.4067 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5873 -0.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 -2.7395 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 1.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 21 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 5 1 1 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 6 0 0 0 13 14 1 0 0 0 0 13 23 1 6 0 0 0 14 20 1 1 0 0 0 14 24 1 0 0 0 0 15 18 2 3 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	471161
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.08
ALogP	-0.5832
MLogP	2.12
XLogP	2.39
HDA	7
HBD	4
Rotatable Bonds	10
TPSA	97.55
RO5 Violation	0