NPASS drugs

Drug Information

Drug ID:	NPD215
Drug Name:	TAS-109
Molecular Formula:	C10H12N4O4
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)C#N)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6-,8+,9-/m1/s1
Standard InCHIKey:	DCYBPMFXJCWXNB-MTSNSDSCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD215

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	59
0.1-0.2	5725
0.2-0.3	20364
0.3-0.4	4172
0.4-0.5	496
0.5-0.6	36
0.6-0.7	23
0.7-0.8	8
0.8-0.85	4
0.85-0.9	3
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
High Similarity	0.8953	NPC229249
High Similarity	0.8652	NPC190334
High Similarity	0.8652	NPC62927
Intermediate Similarity	0.8105	NPC329384
Intermediate Similarity	0.8021	NPC280946
Intermediate Similarity	0.8021	NPC226769
Intermediate Similarity	0.8021	NPC6166
Intermediate Similarity	0.7957	NPC328806
Intermediate Similarity	0.7938	NPC120887
Intermediate Similarity	0.7938	NPC90240
Intermediate Similarity	0.7879	NPC328914
Intermediate Similarity	0.7857	NPC328779
Intermediate Similarity	0.7234	NPC106780
Intermediate Similarity	0.701	NPC43246
Intermediate Similarity	0.701	NPC89051
Remote Similarity	0.68	NPC315063
Remote Similarity	0.6733	NPC324390
Remote Similarity	0.6667	NPC322594
Remote Similarity	0.6667	NPC320249
Remote Similarity	0.6633	NPC112842
Remote Similarity	0.6633	NPC71339
Remote Similarity	0.663	NPC315806
Remote Similarity	0.6552	NPC313813
Remote Similarity	0.6538	NPC36985
Remote Similarity	0.6538	NPC17892
Remote Similarity	0.6489	NPC469972
Remote Similarity	0.6476	NPC73765
Remote Similarity	0.6476	NPC283698
Remote Similarity	0.6436	NPC163352
Remote Similarity	0.6436	NPC210456
Remote Similarity	0.6354	NPC325902
Remote Similarity	0.6311	NPC171116
Remote Similarity	0.619	NPC327344
Remote Similarity	0.6082	NPC329077
Remote Similarity	0.6075	NPC318166
Remote Similarity	0.6075	NPC324516
Remote Similarity	0.6053	NPC329277
Remote Similarity	0.6	NPC318142
Remote Similarity	0.5922	NPC325723
Remote Similarity	0.5872	NPC317639
Remote Similarity	0.5812	NPC149843
Remote Similarity	0.5812	NPC155087
Remote Similarity	0.576	NPC245534
Remote Similarity	0.5631	NPC319753

Drug Structure

NPD215 OpenBabel08201723122D 22 23 0 0 1 0 0 0 0 0999 V2000 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 -0.9706 -1.4945 0.0000 C 0 0 2 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 -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 2.5981 2.5000 0.0000 H 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 -3.3500 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 11 3 0 0 0 0 4 15 1 0 0 0 0 5 3 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 4 1 1 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 6 0 0 0 9 14 1 1 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009277
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	252.09
ALogP	-1.9876
MLogP	1.68
XLogP	-0.842
HDA	8
HBD	4
Rotatable Bonds	5
TPSA	133.16
RO5 Violation	0