NPASS drugs

Drug Information

Drug ID:	NPD6845
Drug Name:	PX-867
Molecular Formula:	C27H33NO8
Canonical SMILES:	COC[C@H]1OC(=O)/C(=C/N2CCCC2)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O
Standard InCHI:	InChI=1S/C27H33NO8/c1-14(29)35-17-11-26(2)16(7-8-18(26)30)20-22(17)27(3)19(13-34-4)36-25(33)15(12-28-9-5-6-10-28)21(27)24(32)23(20)31/h12,16-17,19,32H,5-11,13H2,1-4H3/b15-12+/t16-,17+,19+,26-,27-/m0/s1
Standard InCHIKey:	JUSZLIOETSSZJM-TXDQULCNSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6845

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	93
0.1-0.2	563
0.2-0.3	2192
0.3-0.4	6824
0.4-0.5	11813
0.5-0.6	6864
0.6-0.7	2485
0.7-0.8	56
0.8-0.85	0
0.85-0.9	0
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7344	NPC473036
Intermediate Similarity	0.7344	NPC272898
Intermediate Similarity	0.7308	NPC469454
Intermediate Similarity	0.7308	NPC469496
Intermediate Similarity	0.7308	NPC469463
Intermediate Similarity	0.7287	NPC304180
Intermediate Similarity	0.7287	NPC179798
Intermediate Similarity	0.7266	NPC77947
Intermediate Similarity	0.7266	NPC286174
Intermediate Similarity	0.7252	NPC474181

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6845 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 -3.3916 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 -4.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -3.4275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5439 -1.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2405 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6961 -2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 -2.9380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8477 -1.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5444 -1.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -2.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -4.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.4897 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 1.6972 -2.9377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 28 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 29 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 6 0 0 0 17 22 1 0 0 0 0 17 35 1 1 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 27 1 1 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 36 1 0 0 0 0 26 2 1 6 0 0 0 27 3 1 6 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003866
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.22
ALogP	-1.0773
MLogP	3.44
XLogP	1.557
HDA	9
HBD	1
Rotatable Bonds	10
TPSA	119.44
RO5 Violation	0