NPASS drugs

Drug Information

Drug ID:	NPD6035
Drug Name:	Ipatasertib
Molecular Formula:	C24H32ClN5O2
Canonical SMILES:	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
Standard InCHIKey:	GRZXWCHAXNAUHY-NSISKUIASA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6035

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	304
0.1-0.2	2095
0.2-0.3	10535
0.3-0.4	13170
0.4-0.5	2343
0.5-0.6	2224
0.6-0.7	219
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	0.6695	NPC177996
Remote Similarity	0.6695	NPC147983
Remote Similarity	0.6667	NPC238945
Remote Similarity	0.6624	NPC471192
Remote Similarity	0.6611	NPC250178
Remote Similarity	0.6596	NPC320968
Remote Similarity	0.6571	NPC470730
Remote Similarity	0.6571	NPC477175
Remote Similarity	0.657	NPC64216
Remote Similarity	0.6557	NPC323244
Remote Similarity	0.6545	NPC475969
Remote Similarity	0.6545	NPC475859
Remote Similarity	0.654	NPC54744
Remote Similarity	0.654	NPC471663
Remote Similarity	0.6535	NPC208751
Remote Similarity	0.6518	NPC89987
Remote Similarity	0.6518	NPC328924
Remote Similarity	0.6518	NPC165743
Remote Similarity	0.6508	NPC171393
Remote Similarity	0.6508	NPC295452
Remote Similarity	0.6498	NPC6865
Remote Similarity	0.6498	NPC153980
Remote Similarity	0.6492	NPC323198
Remote Similarity	0.6481	NPC473376
Remote Similarity	0.6478	NPC160666
Remote Similarity	0.6471	NPC282247
Remote Similarity	0.6468	NPC71238
Remote Similarity	0.6456	NPC72956
Remote Similarity	0.6449	NPC24370
Remote Similarity	0.6449	NPC319232
Remote Similarity	0.6437	NPC69843
Remote Similarity	0.6437	NPC470729
Remote Similarity	0.6437	NPC477176
Remote Similarity	0.6432	NPC281049
Remote Similarity	0.6422	NPC54537
Remote Similarity	0.6414	NPC28945
Remote Similarity	0.6411	NPC474877
Remote Similarity	0.6411	NPC477177
Remote Similarity	0.6409	NPC314882
Remote Similarity	0.6405	NPC315804
Remote Similarity	0.6405	NPC313804
Remote Similarity	0.6395	NPC56271
Remote Similarity	0.6388	NPC117244
Remote Similarity	0.6388	NPC473763
Remote Similarity	0.6387	NPC54981
Remote Similarity	0.6379	NPC272174
Remote Similarity	0.6371	NPC162860
Remote Similarity	0.6367	NPC130570
Remote Similarity	0.636	NPC63279
Remote Similarity	0.636	NPC471194
Remote Similarity	0.636	NPC471193
Remote Similarity	0.6356	NPC470786
Remote Similarity	0.6356	NPC472538
Remote Similarity	0.6356	NPC243850
Remote Similarity	0.6356	NPC107160
Remote Similarity	0.6356	NPC471155
Remote Similarity	0.6353	NPC315467
Remote Similarity	0.6353	NPC75179
Remote Similarity	0.6352	NPC474896
Remote Similarity	0.6352	NPC300183
Remote Similarity	0.6339	NPC228835
Remote Similarity	0.6335	NPC297642
Remote Similarity	0.6331	NPC33949
Remote Similarity	0.6329	NPC270241
Remote Similarity	0.6327	NPC31097
Remote Similarity	0.6314	NPC225400
Remote Similarity	0.6312	NPC478006
Remote Similarity	0.631	NPC477549
Remote Similarity	0.6307	NPC478157
Remote Similarity	0.6305	NPC116622
Remote Similarity	0.6304	NPC477633
Remote Similarity	0.6303	NPC469975
Remote Similarity	0.63	NPC472289
Remote Similarity	0.6296	NPC78375
Remote Similarity	0.6296	NPC469813
Remote Similarity	0.6296	NPC476446
Remote Similarity	0.6295	NPC323752
Remote Similarity	0.629	NPC150048
Remote Similarity	0.629	NPC186351
Remote Similarity	0.629	NPC203754
Remote Similarity	0.6287	NPC54420
Remote Similarity	0.6283	NPC94752
Remote Similarity	0.6282	NPC475506
Remote Similarity	0.6281	NPC470731
Remote Similarity	0.627	NPC158055
Remote Similarity	0.6269	NPC478009
Remote Similarity	0.6269	NPC478010
Remote Similarity	0.6256	NPC17059
Remote Similarity	0.6255	NPC328318
Remote Similarity	0.6255	NPC471617
Remote Similarity	0.6255	NPC155143
Remote Similarity	0.6255	NPC328596
Remote Similarity	0.625	NPC477634
Remote Similarity	0.625	NPC74619
Remote Similarity	0.624	NPC326363
Remote Similarity	0.6235	NPC476817
Remote Similarity	0.6235	NPC471614
Remote Similarity	0.6234	NPC478158
Remote Similarity	0.623	NPC220852
Remote Similarity	0.6228	NPC213629
Remote Similarity	0.6225	NPC476491
Remote Similarity	0.622	NPC184225
Remote Similarity	0.622	NPC285343
Remote Similarity	0.622	NPC473317
Remote Similarity	0.6215	NPC21461
Remote Similarity	0.6211	NPC478077
Remote Similarity	0.621	NPC19170
Remote Similarity	0.6205	NPC15840
Remote Similarity	0.6197	NPC100321
Remote Similarity	0.6195	NPC207851
Remote Similarity	0.6194	NPC312942
Remote Similarity	0.6194	NPC327095
Remote Similarity	0.6194	NPC220851
Remote Similarity	0.6194	NPC314056
Remote Similarity	0.6185	NPC214142
Remote Similarity	0.6183	NPC242923
Remote Similarity	0.6182	NPC116961
Remote Similarity	0.6176	NPC471191
Remote Similarity	0.6169	NPC40455
Remote Similarity	0.6167	NPC107077
Remote Similarity	0.6167	NPC223791
Remote Similarity	0.6163	NPC473310
Remote Similarity	0.6161	NPC11126
Remote Similarity	0.616	NPC244536
Remote Similarity	0.616	NPC261251
Remote Similarity	0.6157	NPC75634
Remote Similarity	0.6157	NPC471603
Remote Similarity	0.6157	NPC175474
Remote Similarity	0.6154	NPC473640
Remote Similarity	0.6154	NPC478012
Remote Similarity	0.6154	NPC478011
Remote Similarity	0.6148	NPC470732
Remote Similarity	0.6145	NPC125597
Remote Similarity	0.6145	NPC14812
Remote Similarity	0.6142	NPC325976
Remote Similarity	0.614	NPC17273
Remote Similarity	0.614	NPC135601
Remote Similarity	0.614	NPC141612
Remote Similarity	0.6138	NPC48317
Remote Similarity	0.6136	NPC317430
Remote Similarity	0.6135	NPC100547
Remote Similarity	0.6135	NPC297862
Remote Similarity	0.6135	NPC156003
Remote Similarity	0.6133	NPC91179
Remote Similarity	0.6131	NPC314176
Remote Similarity	0.6128	NPC293917
Remote Similarity	0.6125	NPC478013
Remote Similarity	0.6122	NPC471197
Remote Similarity	0.6111	NPC95240
Remote Similarity	0.6111	NPC223409
Remote Similarity	0.6111	NPC322135
Remote Similarity	0.6111	NPC115595
Remote Similarity	0.6111	NPC472541
Remote Similarity	0.6111	NPC472542
Remote Similarity	0.6109	NPC317373
Remote Similarity	0.6104	NPC243716
Remote Similarity	0.6102	NPC470497
Remote Similarity	0.6098	NPC471198
Remote Similarity	0.6098	NPC475736
Remote Similarity	0.6098	NPC248601
Remote Similarity	0.6096	NPC118559
Remote Similarity	0.6096	NPC34580
Remote Similarity	0.6096	NPC304307
Remote Similarity	0.6096	NPC124920
Remote Similarity	0.609	NPC63109
Remote Similarity	0.6087	NPC14288
Remote Similarity	0.6085	NPC171317
Remote Similarity	0.6079	NPC472109
Remote Similarity	0.6079	NPC472110
Remote Similarity	0.607	NPC470784
Remote Similarity	0.6068	NPC472540
Remote Similarity	0.6068	NPC470787
Remote Similarity	0.6068	NPC472539
Remote Similarity	0.6067	NPC327592
Remote Similarity	0.6066	NPC229348
Remote Similarity	0.6063	NPC321592
Remote Similarity	0.6063	NPC54803
Remote Similarity	0.6059	NPC123395
Remote Similarity	0.6057	NPC472285
Remote Similarity	0.6057	NPC469727
Remote Similarity	0.6056	NPC103687
Remote Similarity	0.6056	NPC132631
Remote Similarity	0.6053	NPC285923
Remote Similarity	0.605	NPC471436
Remote Similarity	0.6043	NPC472323
Remote Similarity	0.6036	NPC164664
Remote Similarity	0.6036	NPC321939
Remote Similarity	0.6035	NPC477891
Remote Similarity	0.6034	NPC81654
Remote Similarity	0.6034	NPC249150
Remote Similarity	0.6034	NPC195461
Remote Similarity	0.6034	NPC249040
Remote Similarity	0.6034	NPC79129
Remote Similarity	0.6034	NPC49196
Remote Similarity	0.6034	NPC313985
Remote Similarity	0.6032	NPC314270
Remote Similarity	0.6032	NPC477714
Remote Similarity	0.6032	NPC157931
Remote Similarity	0.6026	NPC311282
Remote Similarity	0.6026	NPC294693

Drug Structure

NPD6035 OpenBabel08211708292D 34 37 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 14 28 1 0 0 0 0 15 26 1 0 0 0 0 16 3 1 1 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 19 13 1 1 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 26 33 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24788740
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.22
ALogP	-0.4539
MLogP	3.22
XLogP	2.673
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	81.59
RO5 Violation	0