NPASS drugs

Drug Information

Drug ID:	NPD1618
Drug Name:	Pimasertib
Molecular Formula:	C15H15FIN3O3
Canonical SMILES:	OC[C@H](CNC(=O)c1ccncc1Nc1ccc(cc1F)I)O
Standard InCHI:	InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
Standard InCHIKey:	VIUAUNHCRHHYNE-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1618

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	208
0.1-0.2	3807
0.2-0.3	12806
0.3-0.4	9991
0.4-0.5	1816
0.5-0.6	1545
0.6-0.7	692
0.7-0.8	24
0.8-0.85	1
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	0.8047	NPC213914
Intermediate Similarity	0.7824	NPC209362
Intermediate Similarity	0.7529	NPC105811
Intermediate Similarity	0.7412	NPC467188
Intermediate Similarity	0.7257	NPC251391
Intermediate Similarity	0.7222	NPC233380
Intermediate Similarity	0.7216	NPC229055
Intermediate Similarity	0.72	NPC70406
Intermediate Similarity	0.7181	NPC477003
Intermediate Similarity	0.7175	NPC74357
Intermediate Similarity	0.7128	NPC102755
Intermediate Similarity	0.7112	NPC24864
Intermediate Similarity	0.7112	NPC73994
Intermediate Similarity	0.7088	NPC114637
Intermediate Similarity	0.7086	NPC123906
Intermediate Similarity	0.7081	NPC469529
Intermediate Similarity	0.7074	NPC191415
Intermediate Similarity	0.7066	NPC330326
Intermediate Similarity	0.7056	NPC473706
Intermediate Similarity	0.7045	NPC313889
Intermediate Similarity	0.7033	NPC42372
Intermediate Similarity	0.703	NPC471589
Intermediate Similarity	0.7022	NPC263455
Intermediate Similarity	0.7006	NPC472260
Intermediate Similarity	0.7	NPC317701
Remote Similarity	0.6995	NPC154339
Remote Similarity	0.6978	NPC478184
Remote Similarity	0.6974	NPC267343
Remote Similarity	0.6974	NPC326422
Remote Similarity	0.697	NPC474767
Remote Similarity	0.6968	NPC11126
Remote Similarity	0.6959	NPC476460
Remote Similarity	0.6957	NPC471192
Remote Similarity	0.6952	NPC476419
Remote Similarity	0.6923	NPC478185
Remote Similarity	0.6915	NPC83774
Remote Similarity	0.6911	NPC207851
Remote Similarity	0.6898	NPC293216
Remote Similarity	0.6885	NPC265100
Remote Similarity	0.6853	NPC202812
Remote Similarity	0.6845	NPC72956
Remote Similarity	0.6842	NPC61011
Remote Similarity	0.6842	NPC317010
Remote Similarity	0.6831	NPC242116
Remote Similarity	0.6825	NPC284775
Remote Similarity	0.6823	NPC228835
Remote Similarity	0.6821	NPC324091
Remote Similarity	0.6818	NPC292361
Remote Similarity	0.6813	NPC293487
Remote Similarity	0.6812	NPC6865
Remote Similarity	0.6812	NPC471194
Remote Similarity	0.6812	NPC153980
Remote Similarity	0.6812	NPC471193
Remote Similarity	0.6805	NPC256893
Remote Similarity	0.6802	NPC114310
Remote Similarity	0.6802	NPC65408
Remote Similarity	0.68	NPC284338
Remote Similarity	0.6794	NPC177996
Remote Similarity	0.6794	NPC147983
Remote Similarity	0.6789	NPC12649
Remote Similarity	0.6788	NPC133003
Remote Similarity	0.6768	NPC294693
Remote Similarity	0.6766	NPC470497
Remote Similarity	0.6754	NPC314281
Remote Similarity	0.6754	NPC40530
Remote Similarity	0.6753	NPC94752
Remote Similarity	0.6751	NPC216550
Remote Similarity	0.6736	NPC467063
Remote Similarity	0.6736	NPC46895
Remote Similarity	0.6734	NPC102592
Remote Similarity	0.6734	NPC79356
Remote Similarity	0.6733	NPC475506
Remote Similarity	0.6723	NPC167400
Remote Similarity	0.6721	NPC474492
Remote Similarity	0.6719	NPC470677
Remote Similarity	0.6718	NPC17059
Remote Similarity	0.6718	NPC278434
Remote Similarity	0.6716	NPC477004
Remote Similarity	0.6703	NPC478182
Remote Similarity	0.6703	NPC40779
Remote Similarity	0.6702	NPC470498
Remote Similarity	0.67	NPC472062
Remote Similarity	0.67	NPC106824
Remote Similarity	0.67	NPC167710
Remote Similarity	0.67	NPC472063
Remote Similarity	0.67	NPC155143
Remote Similarity	0.67	NPC472069
Remote Similarity	0.6685	NPC312860
Remote Similarity	0.6684	NPC151635
Remote Similarity	0.6684	NPC270834
Remote Similarity	0.6684	NPC70949
Remote Similarity	0.6684	NPC48938
Remote Similarity	0.6683	NPC472064
Remote Similarity	0.6667	NPC470499
Remote Similarity	0.6667	NPC474916
Remote Similarity	0.6649	NPC21429
Remote Similarity	0.6649	NPC157583
Remote Similarity	0.6649	NPC470003
Remote Similarity	0.6649	NPC32534
Remote Similarity	0.6647	NPC166424
Remote Similarity	0.6647	NPC245244
Remote Similarity	0.6647	NPC146373
Remote Similarity	0.6635	NPC123839
Remote Similarity	0.6631	NPC478183
Remote Similarity	0.6631	NPC56233
Remote Similarity	0.6627	NPC313823
Remote Similarity	0.6618	NPC266249
Remote Similarity	0.6616	NPC114974
Remote Similarity	0.6614	NPC273532
Remote Similarity	0.6602	NPC472065
Remote Similarity	0.6599	NPC213629
Remote Similarity	0.6598	NPC470205
Remote Similarity	0.6595	NPC100104
Remote Similarity	0.6595	NPC470680
Remote Similarity	0.6593	NPC107287
Remote Similarity	0.6587	NPC472070
Remote Similarity	0.6587	NPC27740
Remote Similarity	0.6584	NPC473640
Remote Similarity	0.6583	NPC272458
Remote Similarity	0.6582	NPC135601
Remote Similarity	0.6582	NPC141612
Remote Similarity	0.6582	NPC62749
Remote Similarity	0.6582	NPC17273
Remote Similarity	0.6579	NPC252572
Remote Similarity	0.6577	NPC477549
Remote Similarity	0.6576	NPC469762
Remote Similarity	0.6574	NPC229893
Remote Similarity	0.657	NPC322488
Remote Similarity	0.6569	NPC300183
Remote Similarity	0.6567	NPC128244
Remote Similarity	0.6564	NPC110158
Remote Similarity	0.6557	NPC474236
Remote Similarity	0.6556	NPC469811
Remote Similarity	0.6552	NPC293917
Remote Similarity	0.6552	NPC81535
Remote Similarity	0.6552	NPC237414
Remote Similarity	0.6552	NPC103361
Remote Similarity	0.655	NPC282398
Remote Similarity	0.655	NPC304203
Remote Similarity	0.6543	NPC54988
Remote Similarity	0.6543	NPC41717
Remote Similarity	0.6541	NPC80681
Remote Similarity	0.6538	NPC116555
Remote Similarity	0.6537	NPC328596
Remote Similarity	0.6537	NPC328318
Remote Similarity	0.6536	NPC470440
Remote Similarity	0.6536	NPC314372
Remote Similarity	0.6533	NPC473763
Remote Similarity	0.6533	NPC138370
Remote Similarity	0.6533	NPC210123
Remote Similarity	0.6533	NPC117244
Remote Similarity	0.6531	NPC308931
Remote Similarity	0.6531	NPC311282
Remote Similarity	0.6531	NPC99939
Remote Similarity	0.6524	NPC476446
Remote Similarity	0.6524	NPC469813
Remote Similarity	0.6524	NPC78375
Remote Similarity	0.6524	NPC311276
Remote Similarity	0.6522	NPC469785
Remote Similarity	0.6519	NPC321911
Remote Similarity	0.6517	NPC135950
Remote Similarity	0.6517	NPC190296
Remote Similarity	0.6507	NPC223791
Remote Similarity	0.6507	NPC107077
Remote Similarity	0.6507	NPC162860
Remote Similarity	0.6502	NPC212213
Remote Similarity	0.65	NPC63545
Remote Similarity	0.6498	NPC476817
Remote Similarity	0.6497	NPC90415
Remote Similarity	0.6497	NPC315555
Remote Similarity	0.6495	NPC88110
Remote Similarity	0.6486	NPC138018
Remote Similarity	0.6484	NPC471655
Remote Similarity	0.6484	NPC473878
Remote Similarity	0.648	NPC165495
Remote Similarity	0.648	NPC159630
Remote Similarity	0.648	NPC230085
Remote Similarity	0.6477	NPC219848
Remote Similarity	0.6477	NPC237188
Remote Similarity	0.6474	NPC91895
Remote Similarity	0.6473	NPC472259
Remote Similarity	0.6471	NPC71079
Remote Similarity	0.6471	NPC100321
Remote Similarity	0.6464	NPC112741
Remote Similarity	0.6464	NPC201380
Remote Similarity	0.6464	NPC179787
Remote Similarity	0.6449	NPC27041
Remote Similarity	0.6449	NPC472285
Remote Similarity	0.6448	NPC217021
Remote Similarity	0.6448	NPC470679
Remote Similarity	0.6444	NPC159856
Remote Similarity	0.6444	NPC324445
Remote Similarity	0.6443	NPC256268
Remote Similarity	0.6442	NPC309498
Remote Similarity	0.644	NPC249614
Remote Similarity	0.6436	NPC474217
Remote Similarity	0.6433	NPC89490
Remote Similarity	0.6432	NPC477979
Remote Similarity	0.6432	NPC103119
Remote Similarity	0.6432	NPC209917

Drug Structure

NPD1618 OpenBabel08211701082D 27 28 0 0 1 0 0 0 0 0999 V2000 1.7321 0.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 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 -4.3301 -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 -6.0622 -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 -5.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 18 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 10 6 1 6 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002512
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44187362
ChEBI
CAS Number

Drug Properties

Molecular Weight	431.01
ALogP	-0.1032
MLogP	2.23
XLogP	1.76
HDA	6
HBD	4
Rotatable Bonds	11
TPSA	94.48
RO5 Violation	0