NPASS drugs

Drug Information

Drug ID:	NPD7535
Drug Name:	SDZ-62-826
Molecular Formula:	C30H61N2O6P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOC(=O)N1CCC(CC1)COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:	"InChI=1S/C30H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-36-30(33)31-23-21-29(22-24-31)28-38-39(34,35)37-27-25-32(2,3)4/h29H,5-28H2,1-4H3"
Standard InCHIKey:	KNVHLUCROWURAO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7535

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	121640
0.1-0.2	87317
0.2-0.3	1823
0.3-0.4	766
0.4-0.5	182
0.5-0.6	11
0.6-0.7	1
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	0.6042	NPC611973
Remote Similarity	0.5435	NPC274809
Remote Similarity	0.5417	NPC63804
Remote Similarity	0.5417	NPC482657
Remote Similarity	0.5417	NPC482659
Remote Similarity	0.5417	NPC482658
Remote Similarity	0.5319	NPC151708
Remote Similarity	0.5306	NPC473872
Remote Similarity	0.5172	NPC322378
Remote Similarity	0.5088	NPC328786
Remote Similarity	0.5088	NPC201338
Remote Similarity	0.5088	NPC555160

Drug Structure

NPD7535 OpenBabel08211712022D 39 39 0 0 0 0 0 0 0 0999 V2000 23.7846 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7846 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9186 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1865 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3205 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4545 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5885 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7224 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.2679 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 4.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0622 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 34 39 2 0 0 0 0 35 39 1 0 0 0 0 37 39 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 2 32 1 35 -1 M END $$$$

External Identifiers

TTD	DIB004995
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.43
ALogP	-7.5154
MLogP	3.77
XLogP	8.32
HDA	7
HBD	0
Rotatable Bonds	31
TPSA	97.94
RO5 Violation	2