NPASS drugs

Drug Information

Drug ID:	NPD5789
Drug Name:
Molecular Formula:	C23H40FN2O8P
Canonical SMILES:	CCCCCCCCCCCCCCOP(=O)(OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(F)c(nc1=O)O)O
Standard InCHI:	InChI=1S/C23H40FN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-32-35(30,31)33-17-20-19(27)15-21(34-20)26-16-18(24)22(28)25-23(26)29/h16,19-21,27H,2-15,17H2,1H3,(H,30,31)(H,25,28,29)/t19-,20+,21-/m0/s1
Standard InCHIKey:	IGXUBNSHRZHJRV-HBMCJLEFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5789

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	57
0.1-0.2	1619
0.2-0.3	18170
0.3-0.4	9970
0.4-0.5	949
0.5-0.6	81
0.6-0.7	21
0.7-0.8	12
0.8-0.85	8
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	0.8526	NPC318166
High Similarity	0.8526	NPC324516
High Similarity	0.8511	NPC327344
Intermediate Similarity	0.8404	NPC324390
Intermediate Similarity	0.8316	NPC320249
Intermediate Similarity	0.8316	NPC322594
Intermediate Similarity	0.8144	NPC36985
Intermediate Similarity	0.8144	NPC17892
Intermediate Similarity	0.8061	NPC283698
Intermediate Similarity	0.8061	NPC317639
Intermediate Similarity	0.8061	NPC73765
Intermediate Similarity	0.7766	NPC71339
Intermediate Similarity	0.7766	NPC112842
Intermediate Similarity	0.7684	NPC325723
Intermediate Similarity	0.7664	NPC155087
Intermediate Similarity	0.7664	NPC149843
Intermediate Similarity	0.766	NPC106780
Intermediate Similarity	0.7642	NPC329277
Intermediate Similarity	0.7551	NPC171116
Intermediate Similarity	0.7526	NPC163352
Intermediate Similarity	0.7526	NPC210456
Intermediate Similarity	0.7423	NPC43246
Intermediate Similarity	0.7423	NPC89051
Remote Similarity	0.6947	NPC325902
Remote Similarity	0.6923	NPC329384
Remote Similarity	0.6863	NPC315063
Remote Similarity	0.6759	NPC328914
Remote Similarity	0.6729	NPC328779
Remote Similarity	0.6721	NPC284651
Remote Similarity	0.6698	NPC6166
Remote Similarity	0.6698	NPC226769
Remote Similarity	0.6698	NPC280946
Remote Similarity	0.6667	NPC329077
Remote Similarity	0.6636	NPC120887
Remote Similarity	0.6496	NPC478024
Remote Similarity	0.6481	NPC90240
Remote Similarity	0.6378	NPC313962
Remote Similarity	0.6337	NPC319753
Remote Similarity	0.6214	NPC229249
Remote Similarity	0.6142	NPC315058
Remote Similarity	0.6132	NPC328806
Remote Similarity	0.6061	NPC318142
Remote Similarity	0.6038	NPC190334
Remote Similarity	0.6038	NPC62927
Remote Similarity	0.5984	NPC325750
Remote Similarity	0.5859	NPC315806
Remote Similarity	0.578	NPC109188
Remote Similarity	0.5761	NPC201338
Remote Similarity	0.5761	NPC474627
Remote Similarity	0.5761	NPC328786
Remote Similarity	0.568	NPC313813
Remote Similarity	0.5625	NPC470652

Drug Structure

NPD5789 OpenBabel08211708292D 38 39 0 0 1 0 0 0 0 0999 V2000 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.9250 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 -3.0404 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0349 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 3.6476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 2.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 3.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4115 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 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 -1.8366 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.8046 -2.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 3.9611 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 1 0 0 0 20 17 1 6 0 0 0 20 34 1 0 0 0 0 21 15 1 1 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 30 35 1 0 0 0 0 30 38 1 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012515
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163532
ChEBI
CAS Number

Drug Properties

Molecular Weight	522.25
ALogP	-5.4875
MLogP	2.67
XLogP	4.836
HDA	10
HBD	3
Rotatable Bonds	23
TPSA	147.93
RO5 Violation	1