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 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	43
0.1-0.2	869
0.2-0.3	18769
0.3-0.4	9833
0.4-0.5	1253
0.5-0.6	95
0.6-0.7	23
0.7-0.8	5
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	NPC328806
Intermediate Similarity	0.7474	NPC190334
Intermediate Similarity	0.7474	NPC62927
Intermediate Similarity	0.734	NPC229249
Intermediate Similarity	0.7019	NPC328914
Remote Similarity	0.699	NPC328779
Remote Similarity	0.697	NPC171116
Remote Similarity	0.6961	NPC226769
Remote Similarity	0.6961	NPC6166
Remote Similarity	0.6961	NPC280946
Remote Similarity	0.6893	NPC120887
Remote Similarity	0.6893	NPC90240
Remote Similarity	0.6863	NPC329384
Remote Similarity	0.66	NPC163352
Remote Similarity	0.66	NPC210456
Remote Similarity	0.6555	NPC245534
Remote Similarity	0.6465	NPC71339
Remote Similarity	0.6465	NPC112842
Remote Similarity	0.6176	NPC43246
Remote Similarity	0.6176	NPC89051
Remote Similarity	0.6124	NPC318142
Remote Similarity	0.6105	NPC315806
Remote Similarity	0.6075	NPC318166
Remote Similarity	0.6075	NPC324516
Remote Similarity	0.604	NPC106780
Remote Similarity	0.6038	NPC327344
Remote Similarity	0.6	NPC313813
Remote Similarity	0.6	NPC315063
Remote Similarity	0.5877	NPC471260
Remote Similarity	0.5816	NPC469972
Remote Similarity	0.5789	NPC471258
Remote Similarity	0.578	NPC17892
Remote Similarity	0.578	NPC36985
Remote Similarity	0.5727	NPC283698
Remote Similarity	0.5727	NPC73765
Remote Similarity	0.5701	NPC109188
Remote Similarity	0.57	NPC325902
Remote Similarity	0.5669	NPC471255
Remote Similarity	0.5669	NPC325750
Remote Similarity	0.5648	NPC324390
Remote Similarity	0.5644	NPC474833
Remote Similarity	0.5641	NPC471259
Remote Similarity	0.56	NPC329077

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
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