NPASS drugs

Drug Information

Drug ID:	NPD7822
Drug Name:	PPL-100
Molecular Formula:	C33H45N4O9PS
Canonical SMILES:	COC(=N[C@@H](C(c1ccccc1)c1ccccc1)C(=NCCCC[C@H](N(S(=O)(=O)c1ccc(cc1)N)CC(C)C)COP(=O)(O)O)O)O
Standard InCHI:	InChI=1S/C33H45N4O9PS/c1-24(2)22-37(48(43,44)29-19-17-27(34)18-20-29)28(23-46-47(40,41)42)16-10-11-21-35-32(38)31(36-33(39)45-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31H,10-11,16,21-23,34H2,1-3H3,(H,35,38)(H,36,39)(H2,40,41,42)/t28-,31-/m0/s1
Standard InCHIKey:	KHASNRBNVBIREH-IZEXYCQBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7822

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	122
0.1-0.2	985
0.2-0.3	6703
0.3-0.4	15590
0.4-0.5	5765
0.5-0.6	1675
0.6-0.7	50
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	0.6667	NPC254798
Remote Similarity	0.6438	NPC101372
Remote Similarity	0.6347	NPC243162
Remote Similarity	0.631	NPC316202
Remote Similarity	0.6294	NPC473501
Remote Similarity	0.6294	NPC475439
Remote Similarity	0.6294	NPC472103
Remote Similarity	0.6275	NPC205652
Remote Similarity	0.6264	NPC286551
Remote Similarity	0.6258	NPC254088
Remote Similarity	0.6257	NPC133470
Remote Similarity	0.6257	NPC289776
Remote Similarity	0.6257	NPC191863
Remote Similarity	0.6242	NPC45777
Remote Similarity	0.6242	NPC477061
Remote Similarity	0.6235	NPC314287
Remote Similarity	0.6235	NPC111428
Remote Similarity	0.6228	NPC287358
Remote Similarity	0.6224	NPC25565
Remote Similarity	0.6222	NPC189116
Remote Similarity	0.6218	NPC470546
Remote Similarity	0.6194	NPC470544
Remote Similarity	0.6169	NPC470550
Remote Similarity	0.6159	NPC255447
Remote Similarity	0.6154	NPC470545
Remote Similarity	0.6149	NPC224610
Remote Similarity	0.6149	NPC88267
Remote Similarity	0.6149	NPC113326
Remote Similarity	0.6149	NPC194390
Remote Similarity	0.6145	NPC313352
Remote Similarity	0.6135	NPC473322
Remote Similarity	0.6127	NPC472100
Remote Similarity	0.6124	NPC477156
Remote Similarity	0.6124	NPC477157
Remote Similarity	0.6121	NPC246913
Remote Similarity	0.6111	NPC477937
Remote Similarity	0.6105	NPC311330
Remote Similarity	0.6101	NPC71684
Remote Similarity	0.6069	NPC311242
Remote Similarity	0.6069	NPC116519
Remote Similarity	0.6049	NPC474926
Remote Similarity	0.6047	NPC322878
Remote Similarity	0.6039	NPC474584
Remote Similarity	0.6037	NPC328590
Remote Similarity	0.6036	NPC132636
Remote Similarity	0.6034	NPC105717
Remote Similarity	0.6024	NPC194857
Remote Similarity	0.6024	NPC32858
Remote Similarity	0.6013	NPC310467
Remote Similarity	0.6	NPC104345
Remote Similarity	0.599	NPC110602
Remote Similarity	0.599	NPC307396
Remote Similarity	0.599	NPC31385
Remote Similarity	0.599	NPC75726
Remote Similarity	0.5989	NPC472121
Remote Similarity	0.598	NPC323927
Remote Similarity	0.5978	NPC160105
Remote Similarity	0.5978	NPC300631
Remote Similarity	0.5977	NPC477556
Remote Similarity	0.5977	NPC247298
Remote Similarity	0.5976	NPC127741
Remote Similarity	0.5976	NPC478079
Remote Similarity	0.5967	NPC473003
Remote Similarity	0.5967	NPC471527
Remote Similarity	0.5966	NPC7817
Remote Similarity	0.5966	NPC475168
Remote Similarity	0.5966	NPC321617
Remote Similarity	0.5951	NPC47667
Remote Similarity	0.5951	NPC101719
Remote Similarity	0.5949	NPC313449
Remote Similarity	0.5949	NPC169328
Remote Similarity	0.5944	NPC63370
Remote Similarity	0.5944	NPC36836
Remote Similarity	0.5943	NPC264589
Remote Similarity	0.5938	NPC476990
Remote Similarity	0.5938	NPC478015
Remote Similarity	0.5938	NPC478016
Remote Similarity	0.5938	NPC478014
Remote Similarity	0.5936	NPC314603
Remote Similarity	0.5934	NPC68650
Remote Similarity	0.5931	NPC161972
Remote Similarity	0.5931	NPC303045
Remote Similarity	0.593	NPC161069
Remote Similarity	0.5928	NPC476685
Remote Similarity	0.5928	NPC476689
Remote Similarity	0.5928	NPC476687
Remote Similarity	0.5926	NPC35996
Remote Similarity	0.5926	NPC46427
Remote Similarity	0.5924	NPC218710
Remote Similarity	0.5922	NPC469903
Remote Similarity	0.5912	NPC237420
Remote Similarity	0.5912	NPC153694
Remote Similarity	0.5912	NPC211525
Remote Similarity	0.5909	NPC245974
Remote Similarity	0.5909	NPC319579
Remote Similarity	0.5904	NPC300315
Remote Similarity	0.5904	NPC158277
Remote Similarity	0.5902	NPC471052
Remote Similarity	0.5902	NPC471051
Remote Similarity	0.5902	NPC471053
Remote Similarity	0.5901	NPC202521
Remote Similarity	0.5899	NPC122590
Remote Similarity	0.5896	NPC473429
Remote Similarity	0.589	NPC222466
Remote Similarity	0.589	NPC22746
Remote Similarity	0.5889	NPC473297
Remote Similarity	0.5886	NPC147957
Remote Similarity	0.5879	NPC148468
Remote Similarity	0.5879	NPC97380
Remote Similarity	0.5879	NPC310403
Remote Similarity	0.5879	NPC263709
Remote Similarity	0.5879	NPC63210
Remote Similarity	0.5879	NPC319766
Remote Similarity	0.5879	NPC243673
Remote Similarity	0.5874	NPC471307
Remote Similarity	0.5874	NPC141139
Remote Similarity	0.5874	NPC121872
Remote Similarity	0.5874	NPC209764
Remote Similarity	0.5874	NPC159178
Remote Similarity	0.5874	NPC74936
Remote Similarity	0.5874	NPC78041
Remote Similarity	0.587	NPC311276
Remote Similarity	0.5866	NPC470902
Remote Similarity	0.5864	NPC252878
Remote Similarity	0.5862	NPC476483
Remote Similarity	0.5862	NPC193761
Remote Similarity	0.586	NPC63751
Remote Similarity	0.586	NPC469904
Remote Similarity	0.586	NPC469462
Remote Similarity	0.5856	NPC285469
Remote Similarity	0.5855	NPC327481
Remote Similarity	0.5854	NPC325013
Remote Similarity	0.5854	NPC4974
Remote Similarity	0.5843	NPC259098
Remote Similarity	0.5843	NPC197680
Remote Similarity	0.5838	NPC470069
Remote Similarity	0.5838	NPC276430
Remote Similarity	0.5838	NPC52059
Remote Similarity	0.5838	NPC477975
Remote Similarity	0.5829	NPC314114
Remote Similarity	0.5828	NPC6975
Remote Similarity	0.5824	NPC469897
Remote Similarity	0.5824	NPC469762
Remote Similarity	0.5824	NPC24617
Remote Similarity	0.5822	NPC58674
Remote Similarity	0.582	NPC189812
Remote Similarity	0.582	NPC475097
Remote Similarity	0.582	NPC329688
Remote Similarity	0.582	NPC469938
Remote Similarity	0.5819	NPC212799
Remote Similarity	0.5814	NPC163392
Remote Similarity	0.5814	NPC239762
Remote Similarity	0.5813	NPC314992
Remote Similarity	0.5813	NPC472329
Remote Similarity	0.5813	NPC472330
Remote Similarity	0.5813	NPC264580
Remote Similarity	0.581	NPC473341
Remote Similarity	0.5806	NPC49954
Remote Similarity	0.5806	NPC474561
Remote Similarity	0.5804	NPC470877
Remote Similarity	0.5804	NPC315403
Remote Similarity	0.5803	NPC469831
Remote Similarity	0.5801	NPC75540
Remote Similarity	0.5801	NPC211572
Remote Similarity	0.5801	NPC70922
Remote Similarity	0.5801	NPC80597
Remote Similarity	0.5801	NPC212376
Remote Similarity	0.5795	NPC94752
Remote Similarity	0.5795	NPC138775
Remote Similarity	0.5792	NPC114806
Remote Similarity	0.5792	NPC469902
Remote Similarity	0.5786	NPC2265
Remote Similarity	0.5784	NPC476874
Remote Similarity	0.5784	NPC311357
Remote Similarity	0.5783	NPC239990
Remote Similarity	0.5783	NPC152850
Remote Similarity	0.5783	NPC105114
Remote Similarity	0.5783	NPC89923
Remote Similarity	0.5783	NPC71933
Remote Similarity	0.5782	NPC313640
Remote Similarity	0.5775	NPC201700
Remote Similarity	0.5775	NPC317430
Remote Similarity	0.5774	NPC130309
Remote Similarity	0.5773	NPC469829
Remote Similarity	0.5771	NPC473922
Remote Similarity	0.5771	NPC209509
Remote Similarity	0.5771	NPC478040
Remote Similarity	0.5769	NPC469785
Remote Similarity	0.5767	NPC472123
Remote Similarity	0.5765	NPC184437
Remote Similarity	0.5765	NPC141050
Remote Similarity	0.5762	NPC178681
Remote Similarity	0.5762	NPC75634
Remote Similarity	0.5761	NPC477158
Remote Similarity	0.5759	NPC59269
Remote Similarity	0.5759	NPC33742
Remote Similarity	0.5756	NPC77992
Remote Similarity	0.5754	NPC300443
Remote Similarity	0.5753	NPC471309
Remote Similarity	0.575	NPC192209

Drug Structure

NPD7822 OpenBabel08211712032D 54 56 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -4.8660 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 1 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 45 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 34 1 0 0 0 0 28 16 1 6 0 0 0 28 37 1 0 0 0 0 29 48 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 35 2 3 0 0 0 32 38 1 0 0 0 0 33 36 2 3 0 0 0 33 39 1 0 0 0 0 33 45 1 0 0 0 0 34 49 1 0 0 0 0 34 50 1 0 0 0 0 37 48 1 0 0 0 0 38 51 1 0 0 0 0 39 52 1 0 0 0 0 40 47 1 0 0 0 0 40 53 1 0 0 0 0 41 47 1 0 0 0 0 41 54 1 0 0 0 0 42 47 2 0 0 0 0 43 48 2 0 0 0 0 44 48 2 0 0 0 0 46 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012821
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.26
ALogP	-2.4115
MLogP	3.44
XLogP	7.166
HDA	13
HBD	5
Rotatable Bonds	27
TPSA	222.76
RO5 Violation	3