NPASS drugs

Drug Information

Drug ID:	NPD8065
Drug Name:	padeliporfin photodynamic therapy (age-related macular degeneration/cancer), Weizmann Institute
Molecular Formula:	C37H45N5O9S
Canonical SMILES:	CC[C@H]1C2=NC(=CC3=NC(=C(C3=C(C)[O-])C)C=C3NC(=C(C4=NC(=C2)C(=C4C(=O)[N-]CCS(=O)(=O)O)C)CC(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C)[C@@H]1C
Standard InCHI:	InChI=1S/C37H45N5O9S/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25/h14-18,22-23H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50)/p-2/t17-,18+,22-,23+/m1/s1
Standard InCHIKey:	IZPXAKIBMBOMAQ-FKKSXTGDSA-L
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8065

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	77
0.1-0.2	716
0.2-0.3	11698
0.3-0.4	15582
0.4-0.5	2553
0.5-0.6	264
0.6-0.7	0
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	0.5816	NPC207820
Remote Similarity	0.5755	NPC199831
Remote Similarity	0.5755	NPC68001
Remote Similarity	0.5755	NPC474827
Remote Similarity	0.5755	NPC474828
Remote Similarity	0.5743	NPC469899
Remote Similarity	0.5742	NPC477220
Remote Similarity	0.5714	NPC477401
Remote Similarity	0.5714	NPC477399
Remote Similarity	0.5671	NPC322878
Remote Similarity	0.5652	NPC81079
Remote Similarity	0.5649	NPC158672
Remote Similarity	0.5649	NPC1702
Remote Similarity	0.5641	NPC120335
Remote Similarity	0.5625	NPC181086
Remote Similarity	0.5625	NPC326479
Remote Similarity	0.562	NPC52820
Remote Similarity	0.5607	NPC469902
Remote Similarity	0.5607	NPC469901

Drug Structure

NPD8065 OpenBabel08211712042D 55 59 0 0 1 0 0 0 0 0999 V2000 2.2403 4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 5.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 7.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 1.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 7.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 5.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 5.0480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0896 4.3426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3186 6.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 4.2907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9805 3.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7965 2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 5.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 5.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 6.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 3.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 2.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 1.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 0.7648 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.5524 4.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 5.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 4.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.2819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 8.0551 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6918 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5379 3.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 2.5460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 4.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 2.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 51 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 52 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 14 26 2 3 0 0 0 14 27 1 0 0 0 0 15 28 2 3 0 0 0 15 29 1 0 0 0 0 16 25 2 3 0 0 0 16 30 1 0 0 0 0 17 2 1 6 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 3 1 6 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 34 2 0 0 0 0 21 33 2 3 0 0 0 21 43 1 0 0 0 0 22 8 1 1 0 0 0 22 29 1 0 0 0 0 23 9 1 1 0 0 0 23 35 1 0 0 0 0 24 35 2 3 0 0 0 24 36 1 0 0 0 0 25 39 1 0 0 0 0 26 41 1 0 0 0 0 27 40 1 0 0 0 0 28 42 1 0 0 0 0 29 39 2 0 0 0 0 30 33 1 0 0 0 0 30 40 2 0 0 0 0 31 44 2 0 0 0 0 31 45 1 0 0 0 0 32 46 2 0 0 0 0 32 51 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 41 1 0 0 0 0 36 42 2 0 0 0 0 37 38 1 0 0 0 0 37 47 2 0 0 0 0 41 53 1 0 0 0 0 45 54 1 0 0 0 0 48 52 1 0 0 0 0 48 55 1 0 0 0 0 49 52 2 0 0 0 0 50 52 2 0 0 0 0 M CHG 2 38 -1 43 -1 M END $$$$

External Identifiers

TTD	DIB008384
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	733.28
ALogP	-1.8826
MLogP	3.88
XLogP	0.573
HDA	14
HBD	3
Rotatable Bonds	22
TPSA	215.59
RO5 Violation	2