NPASS drugs

Drug Information

Drug ID:	NPD6149
Drug Name:	Ilorasertib
Molecular Formula:	C25H21FN6O2S
Canonical SMILES:	OCCn1ncc(c1)c1c[nH]c(=N)c2c1scc2c1ccc(cc1)NC(=Nc1cccc(c1)F)O
Standard InCHI:	InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
Standard InCHIKey:	WPHKIQPVPYJNAX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6149

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	469
0.1-0.2	6526
0.2-0.3	16665
0.3-0.4	3945
0.4-0.5	2050
0.5-0.6	1096
0.6-0.7	139
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	0.6766	NPC164228
Remote Similarity	0.67	NPC163055
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.6584	NPC248454
Remote Similarity	0.6564	NPC92796
Remote Similarity	0.6564	NPC135141
Remote Similarity	0.6562	NPC216713
Remote Similarity	0.6553	NPC15102
Remote Similarity	0.6514	NPC175916
Remote Similarity	0.6512	NPC469308
Remote Similarity	0.6502	NPC68354
Remote Similarity	0.6484	NPC66699
Remote Similarity	0.6473	NPC173344
Remote Similarity	0.6462	NPC294693
Remote Similarity	0.645	NPC63751
Remote Similarity	0.6444	NPC149014
Remote Similarity	0.6404	NPC471579
Remote Similarity	0.6404	NPC37423
Remote Similarity	0.6404	NPC275305
Remote Similarity	0.64	NPC49217
Remote Similarity	0.6396	NPC124636
Remote Similarity	0.6388	NPC77022
Remote Similarity	0.6368	NPC193370
Remote Similarity	0.636	NPC216221
Remote Similarity	0.6354	NPC288838
Remote Similarity	0.6354	NPC143872
Remote Similarity	0.6345	NPC469762
Remote Similarity	0.634	NPC53947
Remote Similarity	0.6335	NPC314957
Remote Similarity	0.6332	NPC225018
Remote Similarity	0.6321	NPC471957
Remote Similarity	0.6318	NPC54988
Remote Similarity	0.6311	NPC215795
Remote Similarity	0.6311	NPC176199
Remote Similarity	0.63	NPC317105
Remote Similarity	0.6294	NPC469785
Remote Similarity	0.6281	NPC122141
Remote Similarity	0.6278	NPC147810
Remote Similarity	0.627	NPC101165
Remote Similarity	0.6263	NPC216643
Remote Similarity	0.6256	NPC194411
Remote Similarity	0.6256	NPC317030
Remote Similarity	0.625	NPC470203
Remote Similarity	0.625	NPC233936
Remote Similarity	0.6238	NPC474561
Remote Similarity	0.6238	NPC99939
Remote Similarity	0.6238	NPC308931
Remote Similarity	0.6238	NPC49954
Remote Similarity	0.6225	NPC470498
Remote Similarity	0.6224	NPC470823
Remote Similarity	0.6224	NPC470233
Remote Similarity	0.6222	NPC75726
Remote Similarity	0.6222	NPC31385
Remote Similarity	0.6222	NPC110602
Remote Similarity	0.6218	NPC314372
Remote Similarity	0.6211	NPC471192
Remote Similarity	0.6209	NPC474707
Remote Similarity	0.62	NPC279918
Remote Similarity	0.62	NPC470204
Remote Similarity	0.6198	NPC190296
Remote Similarity	0.6179	NPC204565
Remote Similarity	0.6173	NPC24678
Remote Similarity	0.6173	NPC105818
Remote Similarity	0.6169	NPC282231
Remote Similarity	0.6164	NPC23420
Remote Similarity	0.6164	NPC205254
Remote Similarity	0.6164	NPC106771
Remote Similarity	0.6164	NPC303820
Remote Similarity	0.615	NPC173028
Remote Similarity	0.615	NPC65215
Remote Similarity	0.615	NPC321708
Remote Similarity	0.6143	NPC323927
Remote Similarity	0.614	NPC473342
Remote Similarity	0.614	NPC477166
Remote Similarity	0.614	NPC304187
Remote Similarity	0.614	NPC477167
Remote Similarity	0.6139	NPC311276
Remote Similarity	0.6139	NPC40779
Remote Similarity	0.6137	NPC19170
Remote Similarity	0.6136	NPC52909
Remote Similarity	0.6136	NPC475935
Remote Similarity	0.6136	NPC94211
Remote Similarity	0.6134	NPC159856
Remote Similarity	0.6127	NPC201700
Remote Similarity	0.6111	NPC325903
Remote Similarity	0.6111	NPC469763
Remote Similarity	0.6111	NPC73952
Remote Similarity	0.6111	NPC469786
Remote Similarity	0.6111	NPC469765
Remote Similarity	0.6111	NPC259644
Remote Similarity	0.6111	NPC25008
Remote Similarity	0.6111	NPC469760
Remote Similarity	0.6111	NPC200214
Remote Similarity	0.6106	NPC72956
Remote Similarity	0.61	NPC316910
Remote Similarity	0.6098	NPC91895
Remote Similarity	0.6096	NPC471322
Remote Similarity	0.608	NPC211572
Remote Similarity	0.608	NPC80597
Remote Similarity	0.608	NPC75540
Remote Similarity	0.608	NPC70922
Remote Similarity	0.608	NPC212376
Remote Similarity	0.6079	NPC6865
Remote Similarity	0.6079	NPC153980
Remote Similarity	0.6078	NPC160105
Remote Similarity	0.607	NPC206819
Remote Similarity	0.607	NPC318065
Remote Similarity	0.6059	NPC194640
Remote Similarity	0.6059	NPC297862
Remote Similarity	0.6048	NPC16659
Remote Similarity	0.604	NPC215584
Remote Similarity	0.604	NPC44773
Remote Similarity	0.6039	NPC477611
Remote Similarity	0.6037	NPC474177
Remote Similarity	0.6036	NPC193761
Remote Similarity	0.6029	NPC151939
Remote Similarity	0.6028	NPC17059
Remote Similarity	0.6027	NPC229332
Remote Similarity	0.6027	NPC272483
Remote Similarity	0.6025	NPC180504
Remote Similarity	0.6021	NPC105127
Remote Similarity	0.601	NPC469780
Remote Similarity	0.601	NPC469783
Remote Similarity	0.601	NPC469779
Remote Similarity	0.601	NPC469768
Remote Similarity	0.601	NPC469761
Remote Similarity	0.601	NPC469784
Remote Similarity	0.601	NPC148592
Remote Similarity	0.601	NPC469767
Remote Similarity	0.6009	NPC471194
Remote Similarity	0.6009	NPC133366
Remote Similarity	0.6009	NPC471193
Remote Similarity	0.6	NPC103119
Remote Similarity	0.6	NPC11126
Remote Similarity	0.6	NPC470732
Remote Similarity	0.6	NPC470731
Remote Similarity	0.6	NPC265710
Remote Similarity	0.6	NPC470507
Remote Similarity	0.6	NPC255909
Remote Similarity	0.599	NPC230869
Remote Similarity	0.599	NPC321617
Remote Similarity	0.5982	NPC88115
Remote Similarity	0.5981	NPC94752
Remote Similarity	0.5979	NPC469766
Remote Similarity	0.5972	NPC300688
Remote Similarity	0.597	NPC51054
Remote Similarity	0.5969	NPC96102
Remote Similarity	0.5969	NPC285731
Remote Similarity	0.5962	NPC108011
Remote Similarity	0.5962	NPC228835
Remote Similarity	0.5962	NPC314603
Remote Similarity	0.5959	NPC73767
Remote Similarity	0.5959	NPC110126
Remote Similarity	0.5952	NPC473380
Remote Similarity	0.5952	NPC240088
Remote Similarity	0.5951	NPC17751
Remote Similarity	0.5951	NPC280864
Remote Similarity	0.5938	NPC125746
Remote Similarity	0.5938	NPC314102
Remote Similarity	0.5938	NPC251722
Remote Similarity	0.5938	NPC84911
Remote Similarity	0.592	NPC38736
Remote Similarity	0.5915	NPC312942
Remote Similarity	0.5915	NPC327095
Remote Similarity	0.5915	NPC48938
Remote Similarity	0.5911	NPC56765
Remote Similarity	0.5909	NPC469811
Remote Similarity	0.5907	NPC153467
Remote Similarity	0.5905	NPC280852
Remote Similarity	0.5902	NPC478184
Remote Similarity	0.5902	NPC469813
Remote Similarity	0.5902	NPC102423
Remote Similarity	0.5902	NPC78375
Remote Similarity	0.5902	NPC476446
Remote Similarity	0.5899	NPC95783
Remote Similarity	0.5895	NPC320968
Remote Similarity	0.5893	NPC106757
Remote Similarity	0.5892	NPC63279
Remote Similarity	0.589	NPC476817
Remote Similarity	0.589	NPC40455
Remote Similarity	0.589	NPC130570
Remote Similarity	0.5885	NPC29886
Remote Similarity	0.5885	NPC261195
Remote Similarity	0.5882	NPC227582
Remote Similarity	0.588	NPC474259
Remote Similarity	0.588	NPC477415
Remote Similarity	0.588	NPC23476
Remote Similarity	0.5879	NPC37548
Remote Similarity	0.5879	NPC321911
Remote Similarity	0.5879	NPC124005
Remote Similarity	0.5873	NPC282398
Remote Similarity	0.5871	NPC161108
Remote Similarity	0.587	NPC75634
Remote Similarity	0.5869	NPC307191
Remote Similarity	0.5868	NPC297642
Remote Similarity	0.5867	NPC143325
Remote Similarity	0.5867	NPC138562
Remote Similarity	0.5862	NPC286427
Remote Similarity	0.586	NPC163421
Remote Similarity	0.586	NPC188387

Drug Structure

NPD6149 OpenBabel08211709092D 40 44 0 0 0 0 0 0 0 0999 V2000 10.6993 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6993 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3692 3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 3.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3692 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 0.6704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 1.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 5.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 3.6704 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 -1.9563 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 5.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 2.8340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 2.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 6.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 4.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 17 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 29 2 0 0 0 0 12 20 2 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 26 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 3 0 0 0 25 34 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 32 1 0 0 0 0 30 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002384
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46207586
ChEBI
CAS Number

Drug Properties

Molecular Weight	488.14
ALogP	-0.1535
MLogP	3.11
XLogP	4.922
HDA	8
HBD	5
Rotatable Bonds	10
TPSA	146.79
RO5 Violation	0