NPASS drugs

Drug Information

Drug ID:	NPD7394
Drug Name:	Dactolisib
Molecular Formula:	C30H23N5O
Canonical SMILES:	N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)C)(C)C
Standard InCHI:	InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
Standard InCHIKey:	JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7394

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	733
0.1-0.2	5830
0.2-0.3	16722
0.3-0.4	3967
0.4-0.5	1469
0.5-0.6	1367
0.6-0.7	689
0.7-0.8	113
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	0.7898	NPC478182
Intermediate Similarity	0.7895	NPC40070
Intermediate Similarity	0.7861	NPC476219
Intermediate Similarity	0.7771	NPC314102
Intermediate Similarity	0.7771	NPC251722
Intermediate Similarity	0.7747	NPC280852
Intermediate Similarity	0.7727	NPC293487
Intermediate Similarity	0.7709	NPC56233
Intermediate Similarity	0.7697	NPC478184
Intermediate Similarity	0.7674	NPC470111
Intermediate Similarity	0.7647	NPC20144
Intermediate Similarity	0.7611	NPC478183
Intermediate Similarity	0.76	NPC325903
Intermediate Similarity	0.7598	NPC317105
Intermediate Similarity	0.7596	NPC297034
Intermediate Similarity	0.756	NPC150259
Intermediate Similarity	0.7557	NPC476297
Intermediate Similarity	0.7542	NPC478185
Intermediate Similarity	0.7542	NPC470203
Intermediate Similarity	0.7527	NPC91895
Intermediate Similarity	0.75	NPC471579
Intermediate Similarity	0.7486	NPC44773
Intermediate Similarity	0.7486	NPC215584
Intermediate Similarity	0.7486	NPC470204
Intermediate Similarity	0.7471	NPC179787
Intermediate Similarity	0.7471	NPC201380
Intermediate Similarity	0.7459	NPC195507
Intermediate Similarity	0.7459	NPC2165
Intermediate Similarity	0.7444	NPC225018
Intermediate Similarity	0.7432	NPC32534
Intermediate Similarity	0.7429	NPC321911
Intermediate Similarity	0.7414	NPC63545
Intermediate Similarity	0.7412	NPC169433
Intermediate Similarity	0.7391	NPC201634
Intermediate Similarity	0.7389	NPC122141
Intermediate Similarity	0.7371	NPC469811
Intermediate Similarity	0.7356	NPC86288
Intermediate Similarity	0.7348	NPC194881
Intermediate Similarity	0.7345	NPC470233
Intermediate Similarity	0.733	NPC141612
Intermediate Similarity	0.733	NPC17273
Intermediate Similarity	0.733	NPC135601
Intermediate Similarity	0.7318	NPC51054
Intermediate Similarity	0.7312	NPC317054
Intermediate Similarity	0.731	NPC265576
Intermediate Similarity	0.7306	NPC231536
Intermediate Similarity	0.7293	NPC229173
Intermediate Similarity	0.7287	NPC12649
Intermediate Similarity	0.7278	NPC236711
Intermediate Similarity	0.7267	NPC104483
Intermediate Similarity	0.7238	NPC41257
Intermediate Similarity	0.7238	NPC477591
Intermediate Similarity	0.7238	NPC56765
Intermediate Similarity	0.7234	NPC157583
Intermediate Similarity	0.7216	NPC478186
Intermediate Similarity	0.7207	NPC200214
Intermediate Similarity	0.7207	NPC138842
Intermediate Similarity	0.7198	NPC255229
Intermediate Similarity	0.7198	NPC81229
Intermediate Similarity	0.7191	NPC53947
Intermediate Similarity	0.7188	NPC308931
Intermediate Similarity	0.7188	NPC99939
Intermediate Similarity	0.7182	NPC129721
Intermediate Similarity	0.7182	NPC286427
Intermediate Similarity	0.7163	NPC470731
Intermediate Similarity	0.7159	NPC470440
Intermediate Similarity	0.7158	NPC24864
Intermediate Similarity	0.7158	NPC16659
Intermediate Similarity	0.7143	NPC221786
Intermediate Similarity	0.7143	NPC475990
Intermediate Similarity	0.7143	NPC471386
Intermediate Similarity	0.7143	NPC474880
Intermediate Similarity	0.7135	NPC467063
Intermediate Similarity	0.7126	NPC284635
Intermediate Similarity	0.7126	NPC279081
Intermediate Similarity	0.712	NPC90723
Intermediate Similarity	0.7119	NPC288838
Intermediate Similarity	0.7112	NPC82331
Intermediate Similarity	0.7105	NPC265710
Intermediate Similarity	0.7088	NPC216643
Intermediate Similarity	0.7079	NPC21605
Intermediate Similarity	0.7069	NPC110126
Intermediate Similarity	0.7069	NPC88097
Intermediate Similarity	0.7069	NPC73767
Intermediate Similarity	0.7059	NPC475288
Intermediate Similarity	0.7059	NPC474897
Intermediate Similarity	0.7053	NPC473380
Intermediate Similarity	0.7053	NPC240088
Intermediate Similarity	0.7053	NPC237188
Intermediate Similarity	0.7049	NPC318065
Intermediate Similarity	0.7049	NPC92796
Intermediate Similarity	0.7049	NPC135141
Intermediate Similarity	0.7049	NPC206819
Intermediate Similarity	0.7048	NPC173344
Intermediate Similarity	0.7048	NPC122718
Intermediate Similarity	0.7047	NPC108011
Intermediate Similarity	0.7035	NPC128244
Intermediate Similarity	0.7031	NPC307191
Intermediate Similarity	0.7029	NPC469784
Intermediate Similarity	0.7029	NPC469779
Intermediate Similarity	0.7029	NPC230002
Intermediate Similarity	0.7029	NPC469783
Intermediate Similarity	0.7029	NPC469780
Intermediate Similarity	0.7029	NPC469761
Intermediate Similarity	0.7029	NPC469768
Intermediate Similarity	0.7029	NPC115611
Intermediate Similarity	0.7029	NPC469767
Intermediate Similarity	0.7024	NPC473362
Intermediate Similarity	0.7024	NPC166492
Intermediate Similarity	0.7016	NPC248462
Intermediate Similarity	0.7014	NPC149014
Intermediate Similarity	0.7	NPC33421
Intermediate Similarity	0.7	NPC474958
Remote Similarity	0.699	NPC255909
Remote Similarity	0.699	NPC66699
Remote Similarity	0.6989	NPC469766
Remote Similarity	0.6988	NPC46358
Remote Similarity	0.6974	NPC94752
Remote Similarity	0.6968	NPC194411
Remote Similarity	0.6966	NPC314372
Remote Similarity	0.6966	NPC285731
Remote Similarity	0.6963	NPC312942
Remote Similarity	0.6963	NPC327095
Remote Similarity	0.6961	NPC317701
Remote Similarity	0.6954	NPC84911
Remote Similarity	0.6954	NPC105127
Remote Similarity	0.6949	NPC190296
Remote Similarity	0.6948	NPC77022
Remote Similarity	0.6942	NPC175916
Remote Similarity	0.6936	NPC198988
Remote Similarity	0.6932	NPC2949
Remote Similarity	0.693	NPC40455
Remote Similarity	0.6927	NPC143872
Remote Similarity	0.6923	NPC147810
Remote Similarity	0.6919	NPC470732
Remote Similarity	0.6916	NPC216221
Remote Similarity	0.6906	NPC105818
Remote Similarity	0.6906	NPC24678
Remote Similarity	0.6904	NPC103119
Remote Similarity	0.6898	NPC274229
Remote Similarity	0.6897	NPC96102
Remote Similarity	0.6897	NPC29886
Remote Similarity	0.6897	NPC261195
Remote Similarity	0.6895	NPC161861
Remote Similarity	0.689	NPC124636
Remote Similarity	0.6889	NPC477134
Remote Similarity	0.6884	NPC316018
Remote Similarity	0.6884	NPC314058
Remote Similarity	0.6884	NPC316359
Remote Similarity	0.6884	NPC315617
Remote Similarity	0.6884	NPC253987
Remote Similarity	0.6881	NPC34837
Remote Similarity	0.6872	NPC204141
Remote Similarity	0.6872	NPC469525
Remote Similarity	0.6859	NPC469938
Remote Similarity	0.6859	NPC37423
Remote Similarity	0.6859	NPC275305
Remote Similarity	0.6857	NPC193370
Remote Similarity	0.6856	NPC191415
Remote Similarity	0.6854	NPC477714
Remote Similarity	0.6853	NPC204565
Remote Similarity	0.6852	NPC476817
Remote Similarity	0.685	NPC198673
Remote Similarity	0.6845	NPC21174
Remote Similarity	0.6845	NPC271797
Remote Similarity	0.684	NPC251936
Remote Similarity	0.6839	NPC11126
Remote Similarity	0.6837	NPC15102
Remote Similarity	0.6836	NPC59084
Remote Similarity	0.6834	NPC473763
Remote Similarity	0.6834	NPC117244
Remote Similarity	0.6831	NPC469786
Remote Similarity	0.6831	NPC281094
Remote Similarity	0.6831	NPC469765
Remote Similarity	0.6831	NPC25008
Remote Similarity	0.6831	NPC73952
Remote Similarity	0.6831	NPC259644
Remote Similarity	0.6831	NPC469763
Remote Similarity	0.6831	NPC469760
Remote Similarity	0.6825	NPC473757
Remote Similarity	0.6825	NPC201700
Remote Similarity	0.6821	NPC473930
Remote Similarity	0.682	NPC19170
Remote Similarity	0.6818	NPC65215
Remote Similarity	0.6818	NPC173028
Remote Similarity	0.6811	NPC167635
Remote Similarity	0.6811	NPC193740
Remote Similarity	0.6808	NPC477715
Remote Similarity	0.6807	NPC215519
Remote Similarity	0.6804	NPC297862
Remote Similarity	0.6802	NPC69914
Remote Similarity	0.68	NPC216550
Remote Similarity	0.68	NPC325252
Remote Similarity	0.6798	NPC168911
Remote Similarity	0.6798	NPC473868
Remote Similarity	0.6798	NPC63157
Remote Similarity	0.6796	NPC471957
Remote Similarity	0.6796	NPC477974
Remote Similarity	0.6793	NPC212376
Remote Similarity	0.6793	NPC80597

Drug Structure

NPD7394 OpenBabel08211712022D 36 41 0 0 0 0 0 0 0 0999 V2000 -3.6276 3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 2.3034 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 -7.1361 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 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 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 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 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 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 -0.2079 -0.9781 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 -2.6765 2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 4.8747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 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 1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 32 2 0 0 0 0 17 27 2 0 0 0 0 17 33 1 0 0 0 0 18 30 1 0 0 0 0 18 31 3 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 22 30 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001085
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11977753
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.19
ALogP	0.4235
MLogP	4.1
XLogP	5.885
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	73.12
RO5 Violation	1