NPASS drugs

Drug Information

Drug ID:	NPD8438
Drug Name:
Molecular Formula:	C45H60Cl2O6
Canonical SMILES:	CC(CCCC([C@H]1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CC[C@@H](C2)CCC=C(c1cc(Cl)c(c(c1)C(=O)O)O)c1cc(Cl)c(c(c1)C(=O)O)[O-])C)C
Standard InCHI:	InChI=1S/C45H60Cl2O6/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53)/p-1/t26?,27-,30?,32?,35+,36?,37?,44-,45+/m0/s1
Standard InCHIKey:	VOJOOGPALCATLT-MJZFBSOMSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8438

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	290
0.1-0.2	1336
0.2-0.3	2330
0.3-0.4	6239
0.4-0.5	8981
0.5-0.6	7368
0.6-0.7	4152
0.7-0.8	194
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7792	NPC477594
Intermediate Similarity	0.7771	NPC470564
Intermediate Similarity	0.7742	NPC477596
Intermediate Similarity	0.7643	NPC477592
Intermediate Similarity	0.7622	NPC477567
Intermediate Similarity	0.7622	NPC477566
Intermediate Similarity	0.7619	NPC197326
Intermediate Similarity	0.7607	NPC477569
Intermediate Similarity	0.7595	NPC477593
Intermediate Similarity	0.7595	NPC234548

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Drug Structure

NPD8438 OpenBabel08211713022D 56 61 0 0 1 0 0 0 0 0999 V2000 2.5981 -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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 4.6957 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 -1.1262 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 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 -1.8693 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 -2.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 5.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 4.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -5.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 -3.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -4.6722 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 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6614 -0.0905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3601 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -4.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 1.5568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5910 -3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 3.5131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5191 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 5.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5729 4.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0377 2.8439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0543 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -6.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 1.8658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6219 4.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7974 -4.1053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -5.9594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -2.1490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4226 -7.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -0.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -0.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -6.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -7.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -7.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -8.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 31 2 3 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 28 2 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 34 1 0 0 0 0 23 28 1 0 0 0 0 23 38 2 0 0 0 0 24 29 1 0 0 0 0 24 39 2 0 0 0 0 26 35 1 0 0 0 0 27 10 1 6 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 30 44 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 41 2 0 0 0 0 34 43 1 0 0 0 0 35 45 1 1 0 0 0 36 45 1 0 0 0 0 37 44 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 0 0 0 0 39 41 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 2 0 0 0 0 42 51 1 0 0 0 0 43 52 2 0 0 0 0 43 53 1 0 0 0 0 44 4 1 6 0 0 0 45 5 1 6 0 0 0 49 54 1 0 0 0 0 51 55 1 0 0 0 0 53 56 1 0 0 0 0 M CHG 1 48 -1 M END $$$$

External Identifiers

TTD	DNC004107
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54720240
ChEBI
CAS Number

Drug Properties

Molecular Weight	765.37
ALogP	2.7115
MLogP	5.53
XLogP	18.259
HDA	4
HBD	3
Rotatable Bonds	23
TPSA	117.89
RO5 Violation	2