NPASS drugs

Drug Information

Drug ID:	NPD7129
Drug Name:	KOS-2484
Molecular Formula:	C28H41ClN2O7
Canonical SMILES:	CO[C@H]1C[C@H](C)Cc2cc(N=C(O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C)cc(c2O)Cl
Standard InCHI:	InChI=1S/C28H41ClN2O7/c1-15-10-19-13-20(14-21(29)25(19)33)31-27(34)16(2)8-7-9-22(36-5)26(38-28(30)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,32-33H,7,9-11H2,1-6H3,(H2,30,35)(H,31,34)/b16-8+,18-12+/t15-,17+,22+,23+,24-,26+/m1/s1
Standard InCHIKey:	BNJLLGCOAADABB-WCTXHBHRSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7129

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	169
0.1-0.2	1106
0.2-0.3	4712
0.3-0.4	8543
0.4-0.5	11854
0.5-0.6	4393
0.6-0.7	105
0.7-0.8	5
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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
High Similarity	1.0	NPC238430
High Similarity	0.9042	NPC295287
Intermediate Similarity	0.8121	NPC72291
Intermediate Similarity	0.7836	NPC310894
Intermediate Similarity	0.7829	NPC101372
Intermediate Similarity	0.7647	NPC292143
Intermediate Similarity	0.7647	NPC139506
Intermediate Similarity	0.7386	NPC225381
Remote Similarity	0.6776	NPC95412
Remote Similarity	0.6776	NPC227778
Remote Similarity	0.6772	NPC232872
Remote Similarity	0.6758	NPC83241
Remote Similarity	0.6753	NPC222982
Remote Similarity	0.6738	NPC272375
Remote Similarity	0.6738	NPC471785
Remote Similarity	0.6686	NPC314113
Remote Similarity	0.6612	NPC151030
Remote Similarity	0.6612	NPC269383
Remote Similarity	0.6606	NPC313466
Remote Similarity	0.6593	NPC19555
Remote Similarity	0.6592	NPC291359
Remote Similarity	0.6591	NPC184161
Remote Similarity	0.6579	NPC477391
Remote Similarity	0.6543	NPC263507
Remote Similarity	0.6543	NPC134413
Remote Similarity	0.6543	NPC45112
Remote Similarity	0.6543	NPC271958
Remote Similarity	0.6541	NPC49315
Remote Similarity	0.6526	NPC315934
Remote Similarity	0.6526	NPC477392
Remote Similarity	0.6522	NPC257354
Remote Similarity	0.648	NPC10875
Remote Similarity	0.648	NPC10730
Remote Similarity	0.6474	NPC86678
Remote Similarity	0.6398	NPC274268
Remote Similarity	0.6383	NPC168153
Remote Similarity	0.6359	NPC204179
Remote Similarity	0.6343	NPC473874
Remote Similarity	0.6341	NPC325013
Remote Similarity	0.6316	NPC166667
Remote Similarity	0.6313	NPC219383
Remote Similarity	0.6286	NPC323798
Remote Similarity	0.6284	NPC235628
Remote Similarity	0.6237	NPC474498
Remote Similarity	0.6235	NPC67791
Remote Similarity	0.6234	NPC76327
Remote Similarity	0.623	NPC274002
Remote Similarity	0.623	NPC126515
Remote Similarity	0.623	NPC472331
Remote Similarity	0.6199	NPC218530
Remote Similarity	0.6196	NPC306366
Remote Similarity	0.6154	NPC28425
Remote Similarity	0.6149	NPC197921
Remote Similarity	0.6149	NPC106688
Remote Similarity	0.6145	NPC476743
Remote Similarity	0.614	NPC313737
Remote Similarity	0.614	NPC6854
Remote Similarity	0.614	NPC285078
Remote Similarity	0.6135	NPC53596
Remote Similarity	0.6135	NPC289330
Remote Similarity	0.6135	NPC471308
Remote Similarity	0.6135	NPC160120
Remote Similarity	0.6135	NPC17388
Remote Similarity	0.6134	NPC192939
Remote Similarity	0.6134	NPC311936
Remote Similarity	0.6134	NPC215747
Remote Similarity	0.6131	NPC259098
Remote Similarity	0.6131	NPC197680
Remote Similarity	0.6127	NPC126637
Remote Similarity	0.6114	NPC91953
Remote Similarity	0.6111	NPC112676
Remote Similarity	0.6111	NPC476744
Remote Similarity	0.6111	NPC296742
Remote Similarity	0.6103	NPC119579
Remote Similarity	0.6101	NPC264782
Remote Similarity	0.6101	NPC1986
Remote Similarity	0.6101	NPC474544
Remote Similarity	0.6082	NPC260118
Remote Similarity	0.6082	NPC93882
Remote Similarity	0.6082	NPC130595
Remote Similarity	0.6075	NPC57105
Remote Similarity	0.6074	NPC283760
Remote Similarity	0.6069	NPC6570
Remote Similarity	0.6069	NPC64205
Remote Similarity	0.6068	NPC159101
Remote Similarity	0.6066	NPC275027
Remote Similarity	0.6061	NPC22928
Remote Similarity	0.6061	NPC224293
Remote Similarity	0.6049	NPC472330
Remote Similarity	0.6049	NPC472329
Remote Similarity	0.6048	NPC33402
Remote Similarity	0.6044	NPC476742
Remote Similarity	0.604	NPC473371
Remote Similarity	0.6032	NPC208280
Remote Similarity	0.6031	NPC265383
Remote Similarity	0.6025	NPC317254
Remote Similarity	0.6024	NPC471314
Remote Similarity	0.6024	NPC471315
Remote Similarity	0.6023	NPC477837
Remote Similarity	0.6023	NPC477838
Remote Similarity	0.6023	NPC469360
Remote Similarity	0.6023	NPC308885
Remote Similarity	0.6023	NPC255550
Remote Similarity	0.6023	NPC48909
Remote Similarity	0.6022	NPC231862
Remote Similarity	0.6013	NPC474149
Remote Similarity	0.6011	NPC70172
Remote Similarity	0.6011	NPC476741
Remote Similarity	0.601	NPC219170
Remote Similarity	0.601	NPC69213
Remote Similarity	0.601	NPC180253
Remote Similarity	0.6	NPC469443
Remote Similarity	0.6	NPC471201
Remote Similarity	0.599	NPC276060
Remote Similarity	0.599	NPC313886
Remote Similarity	0.599	NPC29472
Remote Similarity	0.5989	NPC195814
Remote Similarity	0.5989	NPC475983
Remote Similarity	0.5989	NPC470090
Remote Similarity	0.5982	NPC166655
Remote Similarity	0.5979	NPC316161
Remote Similarity	0.5977	NPC159589
Remote Similarity	0.5969	NPC469671
Remote Similarity	0.5969	NPC469831
Remote Similarity	0.5969	NPC126676
Remote Similarity	0.5964	NPC474862
Remote Similarity	0.5962	NPC140888
Remote Similarity	0.5954	NPC313352
Remote Similarity	0.595	NPC51047
Remote Similarity	0.5944	NPC313414
Remote Similarity	0.5943	NPC316574
Remote Similarity	0.5941	NPC477839
Remote Similarity	0.5941	NPC17374
Remote Similarity	0.5936	NPC156348
Remote Similarity	0.5932	NPC168861
Remote Similarity	0.5931	NPC314948
Remote Similarity	0.5924	NPC37584
Remote Similarity	0.592	NPC470728
Remote Similarity	0.5914	NPC70549
Remote Similarity	0.5909	NPC204848
Remote Similarity	0.5909	NPC312770
Remote Similarity	0.5909	NPC14600
Remote Similarity	0.5909	NPC160607
Remote Similarity	0.5909	NPC41473
Remote Similarity	0.5904	NPC230942
Remote Similarity	0.5904	NPC315498
Remote Similarity	0.5902	NPC40209
Remote Similarity	0.5897	NPC313810
Remote Similarity	0.5896	NPC193334
Remote Similarity	0.5895	NPC314861
Remote Similarity	0.589	NPC147957
Remote Similarity	0.5882	NPC476194
Remote Similarity	0.5872	NPC185313
Remote Similarity	0.5867	NPC283999
Remote Similarity	0.5865	NPC311357
Remote Similarity	0.5864	NPC470550
Remote Similarity	0.5864	NPC205652
Remote Similarity	0.586	NPC112766
Remote Similarity	0.5859	NPC320394
Remote Similarity	0.5856	NPC473769
Remote Similarity	0.5854	NPC478049
Remote Similarity	0.5849	NPC168250
Remote Similarity	0.5849	NPC258056
Remote Similarity	0.5849	NPC255721
Remote Similarity	0.5848	NPC153990
Remote Similarity	0.5848	NPC26576
Remote Similarity	0.5848	NPC296712
Remote Similarity	0.5846	NPC228040
Remote Similarity	0.5844	NPC70201
Remote Similarity	0.5843	NPC41801
Remote Similarity	0.5838	NPC314025
Remote Similarity	0.5838	NPC114102
Remote Similarity	0.5838	NPC30390
Remote Similarity	0.5833	NPC178466
Remote Similarity	0.5833	NPC126481
Remote Similarity	0.5833	NPC63628
Remote Similarity	0.5829	NPC219350
Remote Similarity	0.5829	NPC220060
Remote Similarity	0.5829	NPC194699
Remote Similarity	0.5828	NPC37302
Remote Similarity	0.5826	NPC108826
Remote Similarity	0.5824	NPC132771
Remote Similarity	0.5824	NPC29477
Remote Similarity	0.5823	NPC142297
Remote Similarity	0.582	NPC289776
Remote Similarity	0.582	NPC191863
Remote Similarity	0.582	NPC133470
Remote Similarity	0.5819	NPC322526
Remote Similarity	0.5818	NPC15350
Remote Similarity	0.5813	NPC9336
Remote Similarity	0.5813	NPC294244
Remote Similarity	0.5812	NPC209463
Remote Similarity	0.5812	NPC127362
Remote Similarity	0.5808	NPC83279
Remote Similarity	0.5805	NPC328070
Remote Similarity	0.5805	NPC471953
Remote Similarity	0.5805	NPC214869
Remote Similarity	0.5803	NPC85482
Remote Similarity	0.5802	NPC469444
Remote Similarity	0.58	NPC291759

Drug Structure

NPD7129 OpenBabel08211711362D 43 44 0 0 1 0 0 0 0 0999 V2000 1.9448 3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 4.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 2.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1773 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 3.6852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9762 3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.9424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1899 3.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3939 3.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2773 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 2.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5936 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -0.2572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 4.5016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 4.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 -1.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 4.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 4.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 5.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 5.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 1.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 5.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 4 18 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 1 1 6 0 0 0 16 27 1 0 0 0 0 17 3 1 6 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 6 0 0 0 23 24 1 0 0 0 0 23 37 1 1 0 0 0 24 32 1 1 0 0 0 25 33 1 0 0 0 0 26 38 1 1 0 0 0 27 31 2 3 0 0 0 27 34 1 0 0 0 0 28 30 2 0 0 0 0 28 35 1 0 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007059
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	552.26
ALogP	2.5457
MLogP	3.44
XLogP	4.111
HDA	8
HBD	5
Rotatable Bonds	15
TPSA	144.82
RO5 Violation	0