NPASS drugs

Drug Information

Drug ID:	NPD6502
Drug Name:	KRP-101
Molecular Formula:	C26H26FNO5
Canonical SMILES:	CC[C@H](C(=O)O)Cc1ccc(c(c1)C(=NCc1ccc(cc1)Oc1ccc(cc1)F)O)OC
Standard InCHI:	InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)/t19-/m0/s1
Standard InCHIKey:	VRHOBXXCNBZJRX-IBGZPJMESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6502

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	134
0.1-0.2	871
0.2-0.3	2432
0.3-0.4	7953
0.4-0.5	4633
0.5-0.6	6319
0.6-0.7	8277
0.7-0.8	271
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
Intermediate Similarity	0.7919	NPC470392
Intermediate Similarity	0.7826	NPC56635
Intermediate Similarity	0.7771	NPC313414
Intermediate Similarity	0.7762	NPC43275
Intermediate Similarity	0.7687	NPC89630
Intermediate Similarity	0.7632	NPC169766
Intermediate Similarity	0.761	NPC132771
Intermediate Similarity	0.7586	NPC263835
Intermediate Similarity	0.7584	NPC476353
Intermediate Similarity	0.7548	NPC471316
Intermediate Similarity	0.7531	NPC478189
Intermediate Similarity	0.7516	NPC71903
Intermediate Similarity	0.75	NPC207675
Intermediate Similarity	0.75	NPC212699
Intermediate Similarity	0.75	NPC45191
Intermediate Similarity	0.75	NPC2989
Intermediate Similarity	0.7483	NPC51345
Intermediate Similarity	0.7468	NPC310370
Intermediate Similarity	0.7468	NPC183642
Intermediate Similarity	0.7468	NPC170812
Intermediate Similarity	0.7451	NPC244866
Intermediate Similarity	0.7432	NPC471315
Intermediate Similarity	0.7432	NPC471314
Intermediate Similarity	0.7417	NPC296712
Intermediate Similarity	0.74	NPC29477
Intermediate Similarity	0.7399	NPC474902
Intermediate Similarity	0.7347	NPC474874
Intermediate Similarity	0.7345	NPC315542
Intermediate Similarity	0.7333	NPC18614
Intermediate Similarity	0.732	NPC238309
Intermediate Similarity	0.7301	NPC470019
Intermediate Similarity	0.7284	NPC245974
Intermediate Similarity	0.7284	NPC295696
Intermediate Similarity	0.7284	NPC71739
Intermediate Similarity	0.7279	NPC264976
Intermediate Similarity	0.7273	NPC475102
Intermediate Similarity	0.7273	NPC32463
Intermediate Similarity	0.7273	NPC52475
Intermediate Similarity	0.7267	NPC247298
Intermediate Similarity	0.7262	NPC195766
Intermediate Similarity	0.7262	NPC206736
Intermediate Similarity	0.7256	NPC182119
Intermediate Similarity	0.7256	NPC142863
Intermediate Similarity	0.7255	NPC283079
Intermediate Similarity	0.725	NPC155552
Intermediate Similarity	0.7241	NPC198075
Intermediate Similarity	0.7235	NPC71205
Intermediate Similarity	0.7229	NPC275027
Intermediate Similarity	0.7226	NPC471953
Intermediate Similarity	0.7219	NPC62101
Intermediate Similarity	0.7219	NPC95733
Intermediate Similarity	0.7219	NPC4974
Intermediate Similarity	0.7209	NPC90984
Intermediate Similarity	0.72	NPC9475
Intermediate Similarity	0.7195	NPC25844
Intermediate Similarity	0.7195	NPC470322
Intermediate Similarity	0.7195	NPC154217
Intermediate Similarity	0.7186	NPC204561
Intermediate Similarity	0.7186	NPC148945
Intermediate Similarity	0.7186	NPC78835
Intermediate Similarity	0.7186	NPC316960
Intermediate Similarity	0.7186	NPC317715
Intermediate Similarity	0.7186	NPC309512
Intermediate Similarity	0.7179	NPC105541
Intermediate Similarity	0.7178	NPC196459
Intermediate Similarity	0.7178	NPC112791
Intermediate Similarity	0.7178	NPC470296
Intermediate Similarity	0.7178	NPC87609
Intermediate Similarity	0.7178	NPC188632
Intermediate Similarity	0.7178	NPC94794
Intermediate Similarity	0.7175	NPC327005
Intermediate Similarity	0.717	NPC259800
Intermediate Similarity	0.717	NPC318028
Intermediate Similarity	0.717	NPC317741
Intermediate Similarity	0.717	NPC241086
Intermediate Similarity	0.717	NPC282087
Intermediate Similarity	0.717	NPC318984
Intermediate Similarity	0.717	NPC328137
Intermediate Similarity	0.7162	NPC256369
Intermediate Similarity	0.716	NPC282300
Intermediate Similarity	0.716	NPC136951
Intermediate Similarity	0.716	NPC161155
Intermediate Similarity	0.716	NPC97004
Intermediate Similarity	0.7152	NPC211218
Intermediate Similarity	0.7152	NPC61499
Intermediate Similarity	0.7143	NPC325651
Intermediate Similarity	0.7134	NPC287533
Intermediate Similarity	0.7134	NPC469953
Intermediate Similarity	0.7134	NPC469935
Intermediate Similarity	0.7134	NPC1886
Intermediate Similarity	0.7134	NPC196137
Intermediate Similarity	0.7134	NPC218530
Intermediate Similarity	0.7134	NPC178627
Intermediate Similarity	0.7133	NPC474862
Intermediate Similarity	0.7126	NPC474881
Intermediate Similarity	0.7125	NPC265335
Intermediate Similarity	0.7125	NPC189724
Intermediate Similarity	0.7125	NPC212850
Intermediate Similarity	0.7125	NPC83289
Intermediate Similarity	0.7124	NPC301713
Intermediate Similarity	0.7118	NPC165483
Intermediate Similarity	0.7117	NPC97282
Intermediate Similarity	0.7117	NPC36181
Intermediate Similarity	0.7115	NPC258073
Intermediate Similarity	0.7115	NPC214869
Intermediate Similarity	0.7114	NPC31314
Intermediate Similarity	0.7114	NPC53596
Intermediate Similarity	0.7114	NPC193193
Intermediate Similarity	0.7114	NPC471308
Intermediate Similarity	0.7114	NPC160120
Intermediate Similarity	0.7114	NPC289330
Intermediate Similarity	0.7114	NPC17388
Intermediate Similarity	0.7108	NPC265473
Intermediate Similarity	0.7108	NPC276665
Intermediate Similarity	0.7107	NPC223616
Intermediate Similarity	0.7099	NPC150522
Intermediate Similarity	0.7099	NPC241100
Intermediate Similarity	0.7099	NPC159275
Intermediate Similarity	0.7091	NPC470935
Intermediate Similarity	0.7091	NPC109183
Intermediate Similarity	0.7091	NPC471032
Intermediate Similarity	0.7091	NPC470132
Intermediate Similarity	0.7091	NPC473078
Intermediate Similarity	0.7091	NPC470131
Intermediate Similarity	0.7091	NPC181388
Intermediate Similarity	0.7091	NPC470133
Intermediate Similarity	0.7091	NPC470134
Intermediate Similarity	0.7089	NPC131950
Intermediate Similarity	0.7088	NPC283207
Intermediate Similarity	0.7083	NPC18249
Intermediate Similarity	0.7083	NPC10221
Intermediate Similarity	0.7083	NPC197741
Intermediate Similarity	0.7083	NPC187028
Intermediate Similarity	0.7083	NPC305700
Intermediate Similarity	0.7083	NPC166837
Intermediate Similarity	0.7083	NPC140915
Intermediate Similarity	0.7081	NPC79372
Intermediate Similarity	0.7081	NPC251681
Intermediate Similarity	0.7081	NPC243528
Intermediate Similarity	0.7078	NPC251571
Intermediate Similarity	0.7075	NPC33717
Intermediate Similarity	0.7073	NPC85162
Intermediate Similarity	0.7073	NPC77794
Intermediate Similarity	0.7073	NPC223812
Intermediate Similarity	0.7073	NPC125894
Intermediate Similarity	0.7073	NPC290404
Intermediate Similarity	0.7073	NPC107177
Intermediate Similarity	0.7073	NPC475719
Intermediate Similarity	0.7073	NPC101255
Intermediate Similarity	0.7073	NPC81697
Intermediate Similarity	0.7073	NPC43716
Intermediate Similarity	0.7073	NPC278249
Intermediate Similarity	0.707	NPC307289
Intermediate Similarity	0.7066	NPC164205
Intermediate Similarity	0.7066	NPC104236
Intermediate Similarity	0.7066	NPC19238
Intermediate Similarity	0.7066	NPC103116
Intermediate Similarity	0.7063	NPC326860
Intermediate Similarity	0.7063	NPC197239
Intermediate Similarity	0.7063	NPC309452
Intermediate Similarity	0.7059	NPC17809
Intermediate Similarity	0.7059	NPC102540
Intermediate Similarity	0.7059	NPC285040
Intermediate Similarity	0.7059	NPC103420
Intermediate Similarity	0.7059	NPC188022
Intermediate Similarity	0.7055	NPC14871
Intermediate Similarity	0.7055	NPC229916
Intermediate Similarity	0.7055	NPC103362
Intermediate Similarity	0.7055	NPC110969
Intermediate Similarity	0.7051	NPC326966
Intermediate Similarity	0.7051	NPC114102
Intermediate Similarity	0.7051	NPC327457
Intermediate Similarity	0.7051	NPC86774
Intermediate Similarity	0.7048	NPC249942
Intermediate Similarity	0.7048	NPC297886
Intermediate Similarity	0.7047	NPC319950
Intermediate Similarity	0.7037	NPC53181
Intermediate Similarity	0.7037	NPC220062
Intermediate Similarity	0.7037	NPC216978
Intermediate Similarity	0.7037	NPC301217
Intermediate Similarity	0.7037	NPC96565
Intermediate Similarity	0.7037	NPC217186
Intermediate Similarity	0.7037	NPC78913
Intermediate Similarity	0.7037	NPC303633
Intermediate Similarity	0.7037	NPC55018
Intermediate Similarity	0.7037	NPC18260
Intermediate Similarity	0.7032	NPC53986
Intermediate Similarity	0.7032	NPC478147
Intermediate Similarity	0.7032	NPC38664
Intermediate Similarity	0.703	NPC39045
Intermediate Similarity	0.703	NPC131568
Intermediate Similarity	0.703	NPC235217
Intermediate Similarity	0.703	NPC470136
Intermediate Similarity	0.703	NPC131579
Intermediate Similarity	0.703	NPC473015
Intermediate Similarity	0.703	NPC271288
Intermediate Similarity	0.703	NPC473014
Intermediate Similarity	0.703	NPC470135
Intermediate Similarity	0.703	NPC473013
Intermediate Similarity	0.7027	NPC263754

Drug Structure

NPD6502 OpenBabel08211710072D 35 37 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 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 -4.3301 -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 3.4641 -3.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 4.3301 -2.5000 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 4.3301 0.5000 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 -2.5981 -1.5000 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 1.7321 -3.0000 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 -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 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 32 1 0 0 0 0 4 9 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 19 3 1 6 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 32 1 0 0 0 0 25 28 2 3 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006878
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	451.18
ALogP	-0.3204
MLogP	3.55
XLogP	6.579
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	88.35
RO5 Violation	1