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 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	73842
0.1-0.2	136376
0.2-0.3	1410
0.3-0.4	101
0.4-0.5	7
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.5652	NPC478862
Remote Similarity	0.5443	NPC317639
Remote Similarity	0.5316	NPC322594
Remote Similarity	0.5185	NPC318166

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