NPASS drugs

Drug Information

Drug ID:	NPD9639
Drug Name:
Molecular Formula:	C9H15N2O15P3
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)O
Standard InCHI:	"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"
Standard InCHIKey:	PGAVKCOVUIYSFO-XVFCMESISA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9639

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	109167
0.1-0.2	101184
0.2-0.3	1074
0.3-0.4	192
0.4-0.5	59
0.5-0.6	37
0.6-0.7	13
0.7-0.8	8
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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
High Similarity	1.0	NPC73765
High Similarity	0.9107	NPC329277
High Similarity	0.9107	NPC283698
Intermediate Similarity	0.807	NPC17892
Intermediate Similarity	0.807	NPC129613
Intermediate Similarity	0.7903	NPC560742
Intermediate Similarity	0.7286	NPC252167
Intermediate Similarity	0.7231	NPC322594
Intermediate Similarity	0.7183	NPC155087
Intermediate Similarity	0.7183	NPC190631
Intermediate Similarity	0.7183	NPC149843
Intermediate Similarity	0.7183	NPC50767
Intermediate Similarity	0.7121	NPC317639
Remote Similarity	0.68	NPC245343
Remote Similarity	0.68	NPC284651
Remote Similarity	0.6623	NPC151040
Remote Similarity	0.6623	NPC96610
Remote Similarity	0.6429	NPC321029
Remote Similarity	0.6429	NPC572092
Remote Similarity	0.6351	NPC323369
Remote Similarity	0.6351	NPC499224
Remote Similarity	0.6338	NPC507095
Remote Similarity	0.6338	NPC547528
Remote Similarity	0.6232	NPC328779
Remote Similarity	0.6232	NPC129
Remote Similarity	0.6087	NPC611938
Remote Similarity	0.5867	NPC322757
Remote Similarity	0.5844	NPC557875
Remote Similarity	0.5753	NPC317985
Remote Similarity	0.5753	NPC321648
Remote Similarity	0.5667	NPC43246
Remote Similarity	0.5667	NPC229347
Remote Similarity	0.5667	NPC89051
Remote Similarity	0.5571	NPC120887
Remote Similarity	0.5493	NPC119275
Remote Similarity	0.5429	NPC569408
Remote Similarity	0.5429	NPC602334
Remote Similarity	0.5422	NPC321185
Remote Similarity	0.5422	NPC320414
Remote Similarity	0.5422	NPC316739
Remote Similarity	0.5422	NPC322438
Remote Similarity	0.5405	NPC318166
Remote Similarity	0.5395	NPC321458
Remote Similarity	0.5385	NPC318480
Remote Similarity	0.5316	NPC548131
Remote Similarity	0.5224	NPC36985
Remote Similarity	0.5224	NPC30820
Remote Similarity	0.5195	NPC318064
Remote Similarity	0.5147	NPC318746
Remote Similarity	0.5147	NPC328295
Remote Similarity	0.5135	NPC240517
Remote Similarity	0.5128	NPC174802
Remote Similarity	0.5128	NPC54152
Remote Similarity	0.5128	NPC59850
Remote Similarity	0.5128	NPC578991
Remote Similarity	0.5114	NPC322779
Remote Similarity	0.5114	NPC326455
Remote Similarity	0.5114	NPC323628
Remote Similarity	0.5068	NPC317682
Remote Similarity	0.5063	NPC503286
Remote Similarity	0.5063	NPC572672
Remote Similarity	0.5063	NPC606410
Remote Similarity	0.5062	NPC64705

Drug Structure

NPD9639 OpenBabel08211713452D 36 37 0 0 1 0 0 0 0 0999 V2000 -5.0404 -4.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0349 -4.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3147 -1.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8147 -2.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2160 -3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 -4.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -3.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 0.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.8539 -6.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 0.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -0.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 23 1 0 0 0 0 4 3 1 1 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 6 0 0 0 7 8 1 0 0 0 0 7 14 1 6 0 0 0 8 11 1 1 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 27 1 0 0 0 0 16 33 1 0 0 0 0 17 27 1 0 0 0 0 17 34 1 0 0 0 0 18 27 2 0 0 0 0 19 28 1 0 0 0 0 19 35 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014033
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6133
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.97
ALogP	-3.0419
MLogP	0.25
XLogP	-5.898
HDA	17
HBD	7
Rotatable Bonds	15
TPSA	291.84
RO5 Violation	2