NPASS drugs

Drug Information

Drug ID:	NPD7839
Drug Name:	discodermolide, Novartis
Molecular Formula:	C33H55NO8
Canonical SMILES:	C=C/C=C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C/C(=C[C@@H]([C@H]([C@H](/C=C[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O)C)O)C)O)C)/C)C)O)C)OC(=N)O)C
Standard InCHI:	InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
Standard InCHIKey:	AADVCYNFEREWOS-OBRABYBLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7839

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	62
0.1-0.2	406
0.2-0.3	2185
0.3-0.4	5722
0.4-0.5	12374
0.5-0.6	6595
0.6-0.7	3354
0.7-0.8	182
0.8-0.85	2
0.85-0.9	3
0.9-0.95	1
0.95-1	4

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
High Similarity	1.0	NPC180722
High Similarity	1.0	NPC165332
High Similarity	1.0	NPC195645
High Similarity	0.9556	NPC5418
High Similarity	0.9101	NPC86005
High Similarity	0.8889	NPC477959
High Similarity	0.8646	NPC475438
High Similarity	0.8602	NPC313670
Intermediate Similarity	0.8043	NPC69469
Intermediate Similarity	0.802	NPC316250

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7839 OpenBabel08211712032D 48 48 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 5.1962 -3.0000 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 -2.5000 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 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 1 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 -1.7321 -1.0000 0.0000 C 0 0 2 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 -1.7321 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 2 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 4.3301 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 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 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 6.0622 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 19 3 1 6 0 0 0 19 28 1 0 0 0 0 20 4 1 1 0 0 0 20 31 1 0 0 0 0 21 5 1 1 0 0 0 21 28 1 0 0 0 0 22 6 1 1 0 0 0 22 29 1 0 0 0 0 23 7 1 6 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 8 1 1 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 25 9 1 1 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 14 1 6 0 0 0 26 35 1 0 0 0 0 27 17 1 1 0 0 0 27 41 1 0 0 0 0 28 36 1 1 0 0 0 29 37 1 1 0 0 0 30 38 1 6 0 0 0 31 42 1 6 0 0 0 32 39 2 0 0 0 0 32 41 1 0 0 0 0 33 34 2 0 0 0 0 33 40 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 40 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004598
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	593.39
ALogP	1.9202
MLogP	4.1
XLogP	4.72
HDA	9
HBD	6
Rotatable Bonds	30
TPSA	160.53
RO5 Violation	2