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 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	48
0.1-0.2	7153
0.2-0.3	16188
0.3-0.4	6661
0.4-0.5	757
0.5-0.6	73
0.6-0.7	10
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6618	NPC473872
Remote Similarity	0.6234	NPC238646
Remote Similarity	0.6047	NPC474702
Remote Similarity	0.6	NPC224700
Remote Similarity	0.6	NPC201338
Remote Similarity	0.6	NPC477145
Remote Similarity	0.6	NPC328786
Remote Similarity	0.6	NPC320663
Remote Similarity	0.6	NPC474627
Remote Similarity	0.6	NPC473741
Remote Similarity	0.5862	NPC90839
Remote Similarity	0.5854	NPC127553
Remote Similarity	0.5854	NPC170963
Remote Similarity	0.5854	NPC114640
Remote Similarity	0.5854	NPC33267
Remote Similarity	0.5854	NPC169976
Remote Similarity	0.5854	NPC126366
Remote Similarity	0.5854	NPC255050
Remote Similarity	0.5854	NPC324165
Remote Similarity	0.5843	NPC93630
Remote Similarity	0.5783	NPC54460
Remote Similarity	0.573	NPC288415
Remote Similarity	0.573	NPC81006
Remote Similarity	0.573	NPC45906
Remote Similarity	0.573	NPC31313
Remote Similarity	0.573	NPC149908
Remote Similarity	0.5714	NPC178919
Remote Similarity	0.5714	NPC208657
Remote Similarity	0.5698	NPC330017
Remote Similarity	0.5658	NPC233364
Remote Similarity	0.5658	NPC471421
Remote Similarity	0.5658	NPC319991
Remote Similarity	0.5638	NPC322966
Remote Similarity	0.5625	NPC325117
Remote Similarity	0.5625	NPC322319
Remote Similarity	0.5625	NPC326651

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
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