NPASS drugs

Drug Information

Drug ID:	NPD2894
Drug Name:	Prexasertib
Molecular Formula:	C18H19N7O2
Canonical SMILES:	NCCCOc1cccc(c1c1[nH][nH]c(=Nc2cnc(cn2)C#N)c1)OC
Standard InCHI:	InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
Standard InCHIKey:	DOTGPNHGTYJDEP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2894

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	440
0.1-0.2	3717
0.2-0.3	9239
0.3-0.4	5329
0.4-0.5	9968
0.5-0.6	1975
0.6-0.7	221
0.7-0.8	1
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	0.7014	NPC242923
Remote Similarity	0.6946	NPC111624
Remote Similarity	0.6884	NPC224928
Remote Similarity	0.6867	NPC160666
Remote Similarity	0.6798	NPC308906
Remote Similarity	0.6789	NPC315957
Remote Similarity	0.6789	NPC19872
Remote Similarity	0.6765	NPC476518
Remote Similarity	0.6759	NPC13880
Remote Similarity	0.6758	NPC232727
Remote Similarity	0.6756	NPC26679
Remote Similarity	0.6744	NPC289786
Remote Similarity	0.6739	NPC310118
Remote Similarity	0.6732	NPC14651
Remote Similarity	0.6732	NPC121658
Remote Similarity	0.6728	NPC267928
Remote Similarity	0.6726	NPC476465
Remote Similarity	0.6712	NPC121772
Remote Similarity	0.6712	NPC176538
Remote Similarity	0.6681	NPC473822
Remote Similarity	0.6667	NPC84853
Remote Similarity	0.6667	NPC110151
Remote Similarity	0.6667	NPC161887
Remote Similarity	0.6622	NPC185782
Remote Similarity	0.661	NPC115595
Remote Similarity	0.6606	NPC473053
Remote Similarity	0.6601	NPC177404
Remote Similarity	0.6594	NPC288349
Remote Similarity	0.6594	NPC170114
Remote Similarity	0.6593	NPC167860
Remote Similarity	0.6593	NPC113369
Remote Similarity	0.6593	NPC123976
Remote Similarity	0.6588	NPC219963
Remote Similarity	0.6574	NPC469390
Remote Similarity	0.6558	NPC224327
Remote Similarity	0.6555	NPC469554
Remote Similarity	0.655	NPC470549
Remote Similarity	0.6549	NPC174672
Remote Similarity	0.6547	NPC476138
Remote Similarity	0.6547	NPC245816
Remote Similarity	0.6542	NPC61350
Remote Similarity	0.6528	NPC76748
Remote Similarity	0.6527	NPC96584
Remote Similarity	0.6527	NPC255800
Remote Similarity	0.6525	NPC187145
Remote Similarity	0.6524	NPC283152
Remote Similarity	0.6516	NPC187558
Remote Similarity	0.6514	NPC307963
Remote Similarity	0.6514	NPC226202
Remote Similarity	0.6513	NPC201508
Remote Similarity	0.6509	NPC470474
Remote Similarity	0.6509	NPC266551
Remote Similarity	0.6507	NPC476287
Remote Similarity	0.6498	NPC92111
Remote Similarity	0.6496	NPC46970
Remote Similarity	0.6485	NPC101543
Remote Similarity	0.6484	NPC280638
Remote Similarity	0.6481	NPC296527
Remote Similarity	0.6458	NPC180504
Remote Similarity	0.645	NPC470799
Remote Similarity	0.645	NPC8022
Remote Similarity	0.6449	NPC477806
Remote Similarity	0.6449	NPC477805
Remote Similarity	0.6449	NPC477796
Remote Similarity	0.6449	NPC477795
Remote Similarity	0.6444	NPC118832
Remote Similarity	0.6444	NPC329708
Remote Similarity	0.6444	NPC47059
Remote Similarity	0.6444	NPC165349
Remote Similarity	0.6444	NPC274291
Remote Similarity	0.6444	NPC264166
Remote Similarity	0.6444	NPC285558
Remote Similarity	0.6438	NPC193267
Remote Similarity	0.6438	NPC250178
Remote Similarity	0.6438	NPC213530
Remote Similarity	0.6438	NPC136924
Remote Similarity	0.6432	NPC287208
Remote Similarity	0.6422	NPC12100
Remote Similarity	0.6419	NPC20249
Remote Similarity	0.641	NPC174049
Remote Similarity	0.6404	NPC174758
Remote Similarity	0.6396	NPC127085
Remote Similarity	0.6393	NPC195268
Remote Similarity	0.6393	NPC133140
Remote Similarity	0.6386	NPC26872
Remote Similarity	0.6383	NPC17305
Remote Similarity	0.638	NPC251090
Remote Similarity	0.6376	NPC11464
Remote Similarity	0.6372	NPC470500
Remote Similarity	0.6372	NPC284678
Remote Similarity	0.6368	NPC168209
Remote Similarity	0.6364	NPC79293
Remote Similarity	0.6364	NPC279401
Remote Similarity	0.636	NPC314954
Remote Similarity	0.636	NPC237978
Remote Similarity	0.636	NPC82548
Remote Similarity	0.6359	NPC206251
Remote Similarity	0.6359	NPC74382
Remote Similarity	0.6356	NPC122463
Remote Similarity	0.6344	NPC472111
Remote Similarity	0.6327	NPC471614
Remote Similarity	0.6327	NPC469440
Remote Similarity	0.632	NPC471603
Remote Similarity	0.6318	NPC324149
Remote Similarity	0.6314	NPC60621
Remote Similarity	0.6303	NPC35761
Remote Similarity	0.6301	NPC134079
Remote Similarity	0.6301	NPC99891
Remote Similarity	0.63	NPC476581
Remote Similarity	0.63	NPC16452
Remote Similarity	0.63	NPC36229
Remote Similarity	0.6298	NPC471178
Remote Similarity	0.6296	NPC62069
Remote Similarity	0.6293	NPC26850
Remote Similarity	0.6287	NPC175150
Remote Similarity	0.6287	NPC243633
Remote Similarity	0.628	NPC124542
Remote Similarity	0.628	NPC59779
Remote Similarity	0.628	NPC471177
Remote Similarity	0.6279	NPC118776
Remote Similarity	0.6266	NPC469792
Remote Similarity	0.6261	NPC122436
Remote Similarity	0.6244	NPC288943
Remote Similarity	0.6239	NPC274982
Remote Similarity	0.6234	NPC290689
Remote Similarity	0.6233	NPC222592
Remote Similarity	0.6233	NPC194967
Remote Similarity	0.6233	NPC168486
Remote Similarity	0.6232	NPC25899
Remote Similarity	0.6228	NPC164374
Remote Similarity	0.6228	NPC137929
Remote Similarity	0.6225	NPC472434
Remote Similarity	0.6222	NPC18487
Remote Similarity	0.622	NPC11408
Remote Similarity	0.622	NPC30540
Remote Similarity	0.6207	NPC208284
Remote Similarity	0.6195	NPC477019
Remote Similarity	0.618	NPC53069
Remote Similarity	0.618	NPC296482
Remote Similarity	0.618	NPC202768
Remote Similarity	0.6172	NPC473057
Remote Similarity	0.6169	NPC119134
Remote Similarity	0.6169	NPC217554
Remote Similarity	0.6167	NPC31930
Remote Similarity	0.6166	NPC56271
Remote Similarity	0.6164	NPC5145
Remote Similarity	0.6161	NPC242209
Remote Similarity	0.616	NPC284141
Remote Similarity	0.6157	NPC210256
Remote Similarity	0.6154	NPC266931
Remote Similarity	0.6154	NPC101350
Remote Similarity	0.615	NPC476582
Remote Similarity	0.615	NPC4071
Remote Similarity	0.615	NPC287437
Remote Similarity	0.615	NPC476578
Remote Similarity	0.6148	NPC150447
Remote Similarity	0.6143	NPC198673
Remote Similarity	0.6136	NPC66083
Remote Similarity	0.6134	NPC54066
Remote Similarity	0.6124	NPC48192
Remote Similarity	0.6114	NPC108469
Remote Similarity	0.6114	NPC475774
Remote Similarity	0.6114	NPC223427
Remote Similarity	0.6113	NPC235685
Remote Similarity	0.6111	NPC112206
Remote Similarity	0.6111	NPC251160
Remote Similarity	0.6111	NPC202605
Remote Similarity	0.6109	NPC110741
Remote Similarity	0.6107	NPC260434
Remote Similarity	0.6106	NPC168911
Remote Similarity	0.6106	NPC72211
Remote Similarity	0.6104	NPC193238
Remote Similarity	0.6102	NPC152768
Remote Similarity	0.6102	NPC148183
Remote Similarity	0.6099	NPC280964
Remote Similarity	0.6099	NPC141915
Remote Similarity	0.6099	NPC114335
Remote Similarity	0.6094	NPC472435
Remote Similarity	0.6092	NPC292958
Remote Similarity	0.6087	NPC475070
Remote Similarity	0.6087	NPC315257
Remote Similarity	0.6085	NPC162530
Remote Similarity	0.6073	NPC84478
Remote Similarity	0.6073	NPC295228
Remote Similarity	0.6071	NPC106937
Remote Similarity	0.6067	NPC472099
Remote Similarity	0.6063	NPC26543
Remote Similarity	0.6061	NPC470164
Remote Similarity	0.6061	NPC323345
Remote Similarity	0.6058	NPC130570
Remote Similarity	0.6057	NPC141053
Remote Similarity	0.6053	NPC234197
Remote Similarity	0.6053	NPC329747
Remote Similarity	0.605	NPC469594
Remote Similarity	0.6047	NPC312872
Remote Similarity	0.6043	NPC171409
Remote Similarity	0.6043	NPC96405
Remote Similarity	0.6043	NPC316981
Remote Similarity	0.6035	NPC239954
Remote Similarity	0.6034	NPC313189

Drug Structure

NPD2894 OpenBabel08211702562D 31 33 0 0 0 0 0 0 0 0999 V2000 3.2415 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 2.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 2.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -1.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 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 2.6537 -0.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 1.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 3.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 19 1 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 20 3 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 23 2 3 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	365.16
ALogP	-2.1686
MLogP	2.45
XLogP	0.89
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	130.47
RO5 Violation	0