NPASS drugs

Drug Information

Drug ID:	NPD7879
Drug Name:
Molecular Formula:	C34H37FO15
Canonical SMILES:	COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@@H]4O[C@@H](C)[C@H]([C@H]([C@H]4F)O)O)C[C@](Cc3c(c1C2=O)O)(O)C(=O)COC(=O)CCCCCC(=O)O
Standard InCHI:	"InChI=1S/C34H37FO15/c1-14-27(40)32(45)26(35)33(49-14)50-18-12-34(46,19(36)13-48-21(39)10-5-3-4-9-20(37)38)11-16-23(18)31(44)25-24(29(16)42)28(41)15-7-6-8-17(47-2)22(15)30(25)43/h6-8,14,18,26-27,32-33,40,42,44-46H,3-5,9-13H2,1-2H3,(H,37,38)/t14-,18-,26+,27+,32-,33-,34-/m0/s1"
Standard InCHIKey:	PQMIPLRIRFVQJZ-QBYYVRQOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7879

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	38700
0.1-0.2	166327
0.2-0.3	6544
0.3-0.4	102
0.4-0.5	42
0.5-0.6	25
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	0.537	NPC487573
Remote Similarity	0.537	NPC611676
Remote Similarity	0.5278	NPC55094
Remote Similarity	0.5278	NPC109403
Remote Similarity	0.5278	NPC37318
Remote Similarity	0.5278	NPC559703
Remote Similarity	0.5278	NPC612087
Remote Similarity	0.5225	NPC468994
Remote Similarity	0.5225	NPC599791
Remote Similarity	0.5175	NPC512117
Remote Similarity	0.5175	NPC548113
Remote Similarity	0.5175	NPC567919
Remote Similarity	0.5135	NPC261012
Remote Similarity	0.5135	NPC314738
Remote Similarity	0.5135	NPC23467
Remote Similarity	0.5135	NPC599904
Remote Similarity	0.5133	NPC524103
Remote Similarity	0.5133	NPC551304
Remote Similarity	0.5133	NPC573717
Remote Similarity	0.5133	NPC587726
Remote Similarity	0.5133	NPC593984
Remote Similarity	0.5133	NPC600087
Remote Similarity	0.5041	NPC544248
Remote Similarity	0.5041	NPC583546
Remote Similarity	0.5041	NPC586088

Drug Structure

NPD7879 OpenBabel08211712032D 56 60 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 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 2.9641 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 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 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 14 1 1 1 0 0 0 14 27 1 0 0 0 0 14 49 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 1 0 0 0 19 36 2 0 0 0 0 20 37 2 0 0 0 0 20 38 1 0 0 0 0 21 39 2 0 0 0 0 21 48 1 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 35 1 1 0 0 0 27 32 1 0 0 0 0 27 40 1 1 0 0 0 28 41 2 0 0 0 0 29 42 1 0 0 0 0 30 43 2 0 0 0 0 31 44 1 0 0 0 0 32 45 1 1 0 0 0 33 49 1 0 0 0 0 33 50 1 6 0 0 0 34 19 1 6 0 0 0 34 46 1 0 0 0 0 38 51 1 0 0 0 0 40 52 1 0 0 0 0 42 53 1 0 0 0 0 44 54 1 0 0 0 0 45 55 1 0 0 0 0 46 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006593
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115362
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.21
ALogP	-4.0769
MLogP	3.44
XLogP	-0.502
HDA	12
HBD	6
Rotatable Bonds	22
TPSA	243.65
RO5 Violation	3