NPASS drugs

Drug Information

Drug ID:	NPD6605
Drug Name:	Barasertib
Molecular Formula:	C26H31FN7O6P
Canonical SMILES:	CCN(CCOP(=O)(O)O)CCCOc1ccc2c(c1)ncnc2N=c1[nH][nH]c(c1)CC(=Nc1cccc(c1)F)O
Standard InCHI:	InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
Standard InCHIKey:	GBJVVSCPOBPEIT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6605

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	461
0.1-0.2	4748
0.2-0.3	8420
0.3-0.4	10923
0.4-0.5	4024
0.5-0.6	1867
0.6-0.7	433
0.7-0.8	14
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	0.7992	NPC56271
Intermediate Similarity	0.7395	NPC160666
Intermediate Similarity	0.7176	NPC144114
Intermediate Similarity	0.7143	NPC30540
Intermediate Similarity	0.7112	NPC242923
Intermediate Similarity	0.7097	NPC477891
Intermediate Similarity	0.7046	NPC250178
Intermediate Similarity	0.7034	NPC473513
Intermediate Similarity	0.7024	NPC472066
Intermediate Similarity	0.7024	NPC472067
Intermediate Similarity	0.7024	NPC472031
Intermediate Similarity	0.7012	NPC472068
Intermediate Similarity	0.7009	NPC471603
Intermediate Similarity	0.7	NPC285558
Remote Similarity	0.6983	NPC475910
Remote Similarity	0.6983	NPC187145
Remote Similarity	0.6963	NPC164664
Remote Similarity	0.6929	NPC130570
Remote Similarity	0.6907	NPC469592
Remote Similarity	0.6907	NPC471080
Remote Similarity	0.6904	NPC308906
Remote Similarity	0.69	NPC329747
Remote Similarity	0.6898	NPC208060
Remote Similarity	0.688	NPC469589
Remote Similarity	0.6862	NPC469594
Remote Similarity	0.6852	NPC105758
Remote Similarity	0.6852	NPC476686
Remote Similarity	0.6852	NPC476688
Remote Similarity	0.6842	NPC180504
Remote Similarity	0.6837	NPC278874
Remote Similarity	0.6833	NPC193267
Remote Similarity	0.6833	NPC213530
Remote Similarity	0.683	NPC472289
Remote Similarity	0.6797	NPC232727
Remote Similarity	0.6789	NPC115595
Remote Similarity	0.678	NPC167860
Remote Similarity	0.678	NPC123976
Remote Similarity	0.6767	NPC291535
Remote Similarity	0.6767	NPC475085
Remote Similarity	0.6767	NPC475112
Remote Similarity	0.6761	NPC21461
Remote Similarity	0.6752	NPC476106
Remote Similarity	0.6739	NPC72211
Remote Similarity	0.6729	NPC224632
Remote Similarity	0.6727	NPC283152
Remote Similarity	0.6726	NPC62069
Remote Similarity	0.6722	NPC173080
Remote Similarity	0.6711	NPC106937
Remote Similarity	0.6707	NPC107160
Remote Similarity	0.6698	NPC315257
Remote Similarity	0.6696	NPC70956
Remote Similarity	0.6696	NPC243834
Remote Similarity	0.6695	NPC476465
Remote Similarity	0.6695	NPC162530
Remote Similarity	0.6681	NPC230805
Remote Similarity	0.668	NPC66777
Remote Similarity	0.668	NPC471762
Remote Similarity	0.6667	NPC2497
Remote Similarity	0.6652	NPC84478
Remote Similarity	0.6652	NPC70259
Remote Similarity	0.6652	NPC470586
Remote Similarity	0.6639	NPC170114
Remote Similarity	0.6639	NPC11464
Remote Similarity	0.6637	NPC254762
Remote Similarity	0.6627	NPC477795
Remote Similarity	0.6627	NPC477806
Remote Similarity	0.6627	NPC477805
Remote Similarity	0.6627	NPC477796
Remote Similarity	0.6624	NPC470931
Remote Similarity	0.6609	NPC315957
Remote Similarity	0.6609	NPC205934
Remote Similarity	0.6609	NPC121772
Remote Similarity	0.6609	NPC280638
Remote Similarity	0.6609	NPC43787
Remote Similarity	0.6608	NPC110741
Remote Similarity	0.6598	NPC470549
Remote Similarity	0.6597	NPC174758
Remote Similarity	0.6596	NPC162484
Remote Similarity	0.6589	NPC26850
Remote Similarity	0.6583	NPC112206
Remote Similarity	0.6583	NPC202605
Remote Similarity	0.658	NPC194967
Remote Similarity	0.6573	NPC110151
Remote Similarity	0.6573	NPC473185
Remote Similarity	0.6571	NPC60621
Remote Similarity	0.6571	NPC310118
Remote Similarity	0.6568	NPC36229
Remote Similarity	0.6568	NPC16452
Remote Similarity	0.6568	NPC476581
Remote Similarity	0.6562	NPC118776
Remote Similarity	0.6556	NPC266931
Remote Similarity	0.6556	NPC478074
Remote Similarity	0.6546	NPC314954
Remote Similarity	0.654	NPC472111
Remote Similarity	0.6532	NPC288943
Remote Similarity	0.6532	NPC132631
Remote Similarity	0.6532	NPC103687
Remote Similarity	0.6531	NPC477533
Remote Similarity	0.6525	NPC223427
Remote Similarity	0.6525	NPC475774
Remote Similarity	0.6522	NPC195268
Remote Similarity	0.6522	NPC133140
Remote Similarity	0.6516	NPC473041
Remote Similarity	0.6516	NPC303658
Remote Similarity	0.6515	NPC316981
Remote Similarity	0.6515	NPC48353
Remote Similarity	0.6515	NPC264176
Remote Similarity	0.6511	NPC267423
Remote Similarity	0.6511	NPC476044
Remote Similarity	0.6509	NPC251090
Remote Similarity	0.6509	NPC13880
Remote Similarity	0.6509	NPC472193
Remote Similarity	0.6504	NPC477532
Remote Similarity	0.6502	NPC288349
Remote Similarity	0.6498	NPC264166
Remote Similarity	0.6498	NPC274291
Remote Similarity	0.6498	NPC177404
Remote Similarity	0.6498	NPC329708
Remote Similarity	0.6498	NPC118832
Remote Similarity	0.6498	NPC165349
Remote Similarity	0.6498	NPC47059
Remote Similarity	0.6496	NPC476578
Remote Similarity	0.6496	NPC4071
Remote Similarity	0.6496	NPC476582
Remote Similarity	0.6496	NPC287437
Remote Similarity	0.6494	NPC79293
Remote Similarity	0.6494	NPC475253
Remote Similarity	0.6494	NPC279401
Remote Similarity	0.6494	NPC307963
Remote Similarity	0.6492	NPC125597
Remote Similarity	0.6484	NPC99891
Remote Similarity	0.6468	NPC19872
Remote Similarity	0.6468	NPC11017
Remote Similarity	0.6463	NPC128115
Remote Similarity	0.6458	NPC209769
Remote Similarity	0.6458	NPC174672
Remote Similarity	0.6453	NPC150447
Remote Similarity	0.6449	NPC26872
Remote Similarity	0.6446	NPC296482
Remote Similarity	0.6446	NPC202768
Remote Similarity	0.6446	NPC53069
Remote Similarity	0.6444	NPC193777
Remote Similarity	0.6443	NPC473105
Remote Similarity	0.6441	NPC31930
Remote Similarity	0.6438	NPC242209
Remote Similarity	0.6437	NPC473317
Remote Similarity	0.6434	NPC62995
Remote Similarity	0.6434	NPC152768
Remote Similarity	0.6434	NPC274982
Remote Similarity	0.6434	NPC316756
Remote Similarity	0.6434	NPC148183
Remote Similarity	0.6432	NPC290689
Remote Similarity	0.6431	NPC184680
Remote Similarity	0.6429	NPC96890
Remote Similarity	0.6429	NPC470930
Remote Similarity	0.6423	NPC17565
Remote Similarity	0.6423	NPC473179
Remote Similarity	0.6419	NPC46580
Remote Similarity	0.6419	NPC66083
Remote Similarity	0.6415	NPC63109
Remote Similarity	0.6414	NPC135887
Remote Similarity	0.6414	NPC315822
Remote Similarity	0.6414	NPC199277
Remote Similarity	0.6413	NPC312872
Remote Similarity	0.641	NPC267928
Remote Similarity	0.6408	NPC305984
Remote Similarity	0.6407	NPC92111
Remote Similarity	0.6406	NPC470785
Remote Similarity	0.6406	NPC470784
Remote Similarity	0.6405	NPC208284
Remote Similarity	0.6403	NPC469554
Remote Similarity	0.6402	NPC323345
Remote Similarity	0.6402	NPC470164
Remote Similarity	0.6398	NPC176538
Remote Similarity	0.6398	NPC329793
Remote Similarity	0.6398	NPC234197
Remote Similarity	0.6397	NPC132642
Remote Similarity	0.6395	NPC131017
Remote Similarity	0.6395	NPC295452
Remote Similarity	0.6395	NPC171393
Remote Similarity	0.639	NPC201697
Remote Similarity	0.6386	NPC65277
Remote Similarity	0.6382	NPC473822
Remote Similarity	0.6379	NPC26679
Remote Similarity	0.6376	NPC314573
Remote Similarity	0.6376	NPC204385
Remote Similarity	0.6375	NPC313189
Remote Similarity	0.6374	NPC51854
Remote Similarity	0.6367	NPC473183
Remote Similarity	0.6364	NPC219664
Remote Similarity	0.6364	NPC5145
Remote Similarity	0.6364	NPC76748
Remote Similarity	0.636	NPC470500
Remote Similarity	0.636	NPC471615
Remote Similarity	0.636	NPC21638
Remote Similarity	0.6353	NPC473184
Remote Similarity	0.6353	NPC158055
Remote Similarity	0.6349	NPC194740
Remote Similarity	0.6349	NPC252251
Remote Similarity	0.6349	NPC18348

Drug Structure

NPD6605 OpenBabel08211710072D 46 49 0 0 0 0 0 0 0 0999 V2000 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 5.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5704 4.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2930 4.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0055 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1885 5.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4840 4.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7795 2.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9975 6.2363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 3.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6636 1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4067 0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 2.8907 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 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 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7681 2.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3849 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 3.8852 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 31 2 3 0 0 0 24 33 1 0 0 0 0 25 30 2 3 0 0 0 25 35 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 32 33 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 35 44 1 0 0 0 0 36 41 1 0 0 0 0 36 45 1 0 0 0 0 37 41 1 0 0 0 0 37 46 1 0 0 0 0 38 41 2 0 0 0 0 40 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11497983
ChEBI
CAS Number

Drug Properties

Molecular Weight	587.21
ALogP	-0.9757
MLogP	2.67
XLogP	2.779
HDA	12
HBD	5
Rotatable Bonds	19
TPSA	183.83
RO5 Violation	2