NPASS drugs

Drug Information

Drug ID:	NPD2806
Drug Name:	Afuresertib
Molecular Formula:	C18H17Cl2FN4OS
Canonical SMILES:	NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1cccc(c1)F
Standard InCHI:	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
Standard InCHIKey:	AFJRDFWMXUECEW-LBPRGKRZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2806

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	573
0.1-0.2	8797
0.2-0.3	14673
0.3-0.4	3779
0.4-0.5	2017
0.5-0.6	990
0.6-0.7	61
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	0.6667	NPC308931
Remote Similarity	0.6667	NPC99939
Remote Similarity	0.655	NPC477887
Remote Similarity	0.654	NPC477003
Remote Similarity	0.6512	NPC476460
Remote Similarity	0.6486	NPC317701
Remote Similarity	0.6398	NPC164228
Remote Similarity	0.6279	NPC133003
Remote Similarity	0.6273	NPC294693
Remote Similarity	0.6267	NPC103119
Remote Similarity	0.6262	NPC470205
Remote Similarity	0.6233	NPC474318
Remote Similarity	0.6233	NPC201266
Remote Similarity	0.6233	NPC475914
Remote Similarity	0.6233	NPC268744
Remote Similarity	0.6233	NPC153123
Remote Similarity	0.6233	NPC220797
Remote Similarity	0.6227	NPC304203
Remote Similarity	0.6226	NPC284775
Remote Similarity	0.6209	NPC469529
Remote Similarity	0.6205	NPC269203
Remote Similarity	0.6205	NPC13456
Remote Similarity	0.6205	NPC77241
Remote Similarity	0.6205	NPC166209
Remote Similarity	0.6197	NPC11126
Remote Similarity	0.6164	NPC324091
Remote Similarity	0.6161	NPC477004
Remote Similarity	0.6157	NPC228835
Remote Similarity	0.6147	NPC17059
Remote Similarity	0.6098	NPC476464
Remote Similarity	0.6096	NPC88115
Remote Similarity	0.6093	NPC16659
Remote Similarity	0.6085	NPC161861
Remote Similarity	0.6081	NPC326422
Remote Similarity	0.6071	NPC134657
Remote Similarity	0.6071	NPC167710
Remote Similarity	0.6066	NPC91895
Remote Similarity	0.6065	NPC470677
Remote Similarity	0.6065	NPC191415
Remote Similarity	0.6052	NPC153980
Remote Similarity	0.6052	NPC6865
Remote Similarity	0.6048	NPC114637
Remote Similarity	0.6047	NPC265710
Remote Similarity	0.6045	NPC255909
Remote Similarity	0.6032	NPC178664
Remote Similarity	0.6029	NPC472260
Remote Similarity	0.6027	NPC141612
Remote Similarity	0.6027	NPC135601
Remote Similarity	0.6027	NPC94752
Remote Similarity	0.6027	NPC17273
Remote Similarity	0.6009	NPC72956
Remote Similarity	0.6009	NPC106757
Remote Similarity	0.6	NPC200214
Remote Similarity	0.6	NPC240088
Remote Similarity	0.6	NPC23476
Remote Similarity	0.6	NPC477415
Remote Similarity	0.6	NPC476817
Remote Similarity	0.6	NPC473380
Remote Similarity	0.6	NPC474259
Remote Similarity	0.6	NPC272483
Remote Similarity	0.6	NPC42372
Remote Similarity	0.5983	NPC138562
Remote Similarity	0.5981	NPC293216
Remote Similarity	0.5973	NPC213629
Remote Similarity	0.5972	NPC56233
Remote Similarity	0.5964	NPC216550
Remote Similarity	0.5963	NPC102755
Remote Similarity	0.5959	NPC244897
Remote Similarity	0.5956	NPC102592
Remote Similarity	0.5956	NPC79356
Remote Similarity	0.5952	NPC478182
Remote Similarity	0.5945	NPC314919
Remote Similarity	0.5945	NPC91179
Remote Similarity	0.5936	NPC467063
Remote Similarity	0.5936	NPC21429
Remote Similarity	0.5929	NPC227582
Remote Similarity	0.5926	NPC192712
Remote Similarity	0.5918	NPC315062
Remote Similarity	0.5918	NPC267853
Remote Similarity	0.5915	NPC31385
Remote Similarity	0.5915	NPC471193
Remote Similarity	0.5915	NPC471194
Remote Similarity	0.5915	NPC75726
Remote Similarity	0.5915	NPC110602
Remote Similarity	0.5911	NPC316411
Remote Similarity	0.5909	NPC19170
Remote Similarity	0.5907	NPC471192
Remote Similarity	0.5907	NPC471579
Remote Similarity	0.5905	NPC54420
Remote Similarity	0.5905	NPC478185
Remote Similarity	0.5903	NPC171317
Remote Similarity	0.5903	NPC131887
Remote Similarity	0.5901	NPC321708
Remote Similarity	0.5896	NPC475920
Remote Similarity	0.5893	NPC316359
Remote Similarity	0.5893	NPC315617
Remote Similarity	0.589	NPC270834
Remote Similarity	0.5887	NPC473376
Remote Similarity	0.588	NPC151635
Remote Similarity	0.5877	NPC478184
Remote Similarity	0.5877	NPC74413
Remote Similarity	0.5872	NPC40530
Remote Similarity	0.5872	NPC314281
Remote Similarity	0.5862	NPC472064
Remote Similarity	0.586	NPC252572
Remote Similarity	0.5855	NPC162860
Remote Similarity	0.5855	NPC478158
Remote Similarity	0.5854	NPC102664
Remote Similarity	0.5852	NPC252338
Remote Similarity	0.5849	NPC233380
Remote Similarity	0.5847	NPC470702
Remote Similarity	0.5847	NPC473218
Remote Similarity	0.5841	NPC471943
Remote Similarity	0.584	NPC470731
Remote Similarity	0.584	NPC470732
Remote Similarity	0.5837	NPC297862
Remote Similarity	0.5833	NPC474389
Remote Similarity	0.5829	NPC242116
Remote Similarity	0.5829	NPC65408
Remote Similarity	0.5823	NPC470703
Remote Similarity	0.5822	NPC314058
Remote Similarity	0.5822	NPC316018
Remote Similarity	0.5816	NPC267811
Remote Similarity	0.5812	NPC116555
Remote Similarity	0.5811	NPC476527
Remote Similarity	0.581	NPC293487
Remote Similarity	0.5804	NPC268966
Remote Similarity	0.5802	NPC21174
Remote Similarity	0.5802	NPC271797
Remote Similarity	0.5801	NPC260900
Remote Similarity	0.5797	NPC216713
Remote Similarity	0.5796	NPC225622
Remote Similarity	0.5796	NPC477414
Remote Similarity	0.5796	NPC221726
Remote Similarity	0.5787	NPC162417
Remote Similarity	0.5787	NPC316104
Remote Similarity	0.578	NPC14113
Remote Similarity	0.578	NPC145885
Remote Similarity	0.578	NPC157583
Remote Similarity	0.578	NPC84827
Remote Similarity	0.5764	NPC67288
Remote Similarity	0.5764	NPC34837
Remote Similarity	0.5762	NPC316910
Remote Similarity	0.5761	NPC327095
Remote Similarity	0.5761	NPC312942
Remote Similarity	0.5758	NPC300183
Remote Similarity	0.5755	NPC194881
Remote Similarity	0.5752	NPC272458
Remote Similarity	0.575	NPC173344
Remote Similarity	0.5749	NPC53947
Remote Similarity	0.5748	NPC478183
Remote Similarity	0.5739	NPC293917
Remote Similarity	0.5739	NPC237414
Remote Similarity	0.5738	NPC40455
Remote Similarity	0.5737	NPC104712
Remote Similarity	0.5735	NPC92796
Remote Similarity	0.5735	NPC135141
Remote Similarity	0.5735	NPC477591
Remote Similarity	0.5734	NPC267885
Remote Similarity	0.5733	NPC472062
Remote Similarity	0.5733	NPC472069
Remote Similarity	0.5733	NPC472063
Remote Similarity	0.5732	NPC478157
Remote Similarity	0.5728	NPC265100
Remote Similarity	0.5728	NPC317105
Remote Similarity	0.5728	NPC471957
Remote Similarity	0.5727	NPC477042
Remote Similarity	0.5726	NPC149014
Remote Similarity	0.5721	NPC470823
Remote Similarity	0.5721	NPC165495
Remote Similarity	0.5721	NPC470233
Remote Similarity	0.5714	NPC476454
Remote Similarity	0.5708	NPC210123
Remote Similarity	0.5708	NPC237188
Remote Similarity	0.5708	NPC143325
Remote Similarity	0.5708	NPC64436
Remote Similarity	0.5707	NPC470440
Remote Similarity	0.5707	NPC314372
Remote Similarity	0.5702	NPC202812
Remote Similarity	0.5702	NPC157828
Remote Similarity	0.5702	NPC195239
Remote Similarity	0.5696	NPC473640
Remote Similarity	0.569	NPC475506
Remote Similarity	0.569	NPC54744
Remote Similarity	0.569	NPC471944
Remote Similarity	0.5689	NPC473666
Remote Similarity	0.5688	NPC110500
Remote Similarity	0.5688	NPC149155
Remote Similarity	0.5688	NPC203468
Remote Similarity	0.5687	NPC76982
Remote Similarity	0.5686	NPC190296
Remote Similarity	0.5682	NPC248462
Remote Similarity	0.5682	NPC126709
Remote Similarity	0.5682	NPC248041
Remote Similarity	0.568	NPC288838
Remote Similarity	0.568	NPC63279
Remote Similarity	0.5679	NPC77022
Remote Similarity	0.5677	NPC11445
Remote Similarity	0.5677	NPC128244
Remote Similarity	0.5673	NPC24678

Drug Structure

NPD2806 OpenBabel08211702552D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 3.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -1.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 -0.6521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 4.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 3.8479 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 1.2218 3.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 1.7601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 4.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 2 0 0 0 0 11 21 1 0 0 0 0 12 6 1 6 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 30 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	426.05
ALogP	1.1027
MLogP	2.45
XLogP	3.152
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	101.18
RO5 Violation	0