NPASS drugs

Drug Information

Drug ID:	NPD762
Drug Name:	S-1286
Molecular Formula:	C12H14N4O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)n1ccc(nc1=O)N=C(O)C
Standard InCHI:	InChI=1S/C12H14N4O5/c1-6(18)14-9-2-3-16(12(20)15-9)11-7(4-13)10(19)8(5-17)21-11/h2-3,7-8,10-11,17,19H,5H2,1H3,(H,14,15,18,20)/t7-,8+,10-,11+/m0/s1
Standard InCHIKey:	ZVJRUYLDONXPQT-GISOBZBCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD762

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	51
0.1-0.2	3512
0.2-0.3	20937
0.3-0.4	5708
0.4-0.5	595
0.5-0.6	46
0.6-0.7	15
0.7-0.8	25
0.8-0.85	1
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	0.8222	NPC106780
Intermediate Similarity	0.7957	NPC43246
Intermediate Similarity	0.7957	NPC89051
Intermediate Similarity	0.7742	NPC229249
Intermediate Similarity	0.7742	NPC71339
Intermediate Similarity	0.7742	NPC112842
Intermediate Similarity	0.7708	NPC315063
Intermediate Similarity	0.7629	NPC324390
Intermediate Similarity	0.7551	NPC320249
Intermediate Similarity	0.7551	NPC322594
Intermediate Similarity	0.75	NPC163352
Intermediate Similarity	0.75	NPC210456
Intermediate Similarity	0.75	NPC190334
Intermediate Similarity	0.75	NPC62927
Intermediate Similarity	0.7473	NPC325902
Intermediate Similarity	0.74	NPC36985
Intermediate Similarity	0.74	NPC17892
Intermediate Similarity	0.7347	NPC171116
Intermediate Similarity	0.7327	NPC283698
Intermediate Similarity	0.7327	NPC73765
Intermediate Similarity	0.72	NPC327344
Intermediate Similarity	0.7071	NPC328806
Intermediate Similarity	0.7059	NPC324516
Intermediate Similarity	0.7059	NPC329384
Intermediate Similarity	0.7059	NPC318166
Intermediate Similarity	0.7048	NPC328914
Remote Similarity	0.699	NPC226769
Remote Similarity	0.699	NPC6166
Remote Similarity	0.699	NPC280946
Remote Similarity	0.6989	NPC329077
Remote Similarity	0.6939	NPC325723
Remote Similarity	0.6923	NPC120887
Remote Similarity	0.6923	NPC90240
Remote Similarity	0.6857	NPC328779
Remote Similarity	0.6818	NPC329277
Remote Similarity	0.6667	NPC317639
Remote Similarity	0.6633	NPC319753
Remote Similarity	0.6549	NPC155087
Remote Similarity	0.6549	NPC149843
Remote Similarity	0.6186	NPC478024
Remote Similarity	0.6146	NPC315806
Remote Similarity	0.5984	NPC315058
Remote Similarity	0.5846	NPC313962
Remote Similarity	0.5781	NPC284651
Remote Similarity	0.5772	NPC313813
Remote Similarity	0.5741	NPC109188

Drug Structure

NPD762 OpenBabel08201723412D 24 25 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 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 -0.2274 -2.1637 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 2.5981 2.5000 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 -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 1 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 0.5157 -2.8328 0.0000 N 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 -4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -0.8660 1.5000 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 -5.0255 -1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 4 13 3 0 0 0 0 5 17 1 0 0 0 0 6 14 2 3 0 0 0 6 18 1 0 0 0 0 7 4 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 5 1 1 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 19 1 6 0 0 0 11 16 1 1 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.10
ALogP	-2.7474
MLogP	1.79
XLogP	-2.056
HDA	9
HBD	3
Rotatable Bonds	7
TPSA	138.74
RO5 Violation	0