NPASS drugs

Drug Information

Drug ID:	NPD1706
Drug Name:
Molecular Formula:	C15H19N3O6
Canonical SMILES:	C=Cc1cn(c(nc1=N)O)C1OC(C(C1OC(=O)C)OC(=O)C)C
Standard InCHI:	"InChI=1S/C15H19N3O6/c1-5-10-6-18(15(21)17-13(10)16)14-12(24-9(4)20)11(7(2)22-14)23-8(3)19/h5-7,11-12,14H,1H2,2-4H3,(H2,16,17,21)"
Standard InCHIKey:	NELWQUQCCZMRPB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1706

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	93473
0.1-0.2	117879
0.2-0.3	381
0.3-0.4	6
0.4-0.5	0
0.5-0.6	0
0.6-0.7	1
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
Remote Similarity	0.6207	NPC127416

Drug Structure

NPD1706 OpenBabel08211701082D 26 27 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -1.9487 -1.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0310 -1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.1939 0.0000 C 0 0 0 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 -2.4487 -0.8364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 3 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 -0.8660 -0.5000 0.0000 C 0 0 3 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 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 -5.0255 -1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 0.5248 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 -0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.8849 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 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002438
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.13
ALogP	-0.5115
MLogP	2.12
XLogP	1.792
HDA	9
HBD	2
Rotatable Bonds	10
TPSA	121.51
RO5 Violation	0