NPASS drugs

Drug Information

Drug ID:	NPD6020
Drug Name:	Onalespib
Molecular Formula:	C24H31N3O3
Canonical SMILES:	CN1CCN(CC1)Cc1ccc2c(c1)CN(C2)C(=O)c1cc(C(C)C)c(cc1O)O
Standard InCHI:	InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
Standard InCHIKey:	IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6020

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	236
0.1-0.2	1030
0.2-0.3	2964
0.3-0.4	8513
0.4-0.5	4359
0.5-0.6	8433
0.6-0.7	5131
0.7-0.8	223
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	0.8391	NPC99723
Intermediate Similarity	0.7821	NPC327005
Intermediate Similarity	0.7636	NPC169452
Intermediate Similarity	0.7636	NPC181560
Intermediate Similarity	0.7588	NPC68967
Intermediate Similarity	0.7578	NPC175738
Intermediate Similarity	0.7576	NPC242994
Intermediate Similarity	0.7576	NPC138099
Intermediate Similarity	0.7545	NPC193555
Intermediate Similarity	0.75	NPC191976
Intermediate Similarity	0.75	NPC118919
Intermediate Similarity	0.7485	NPC166480
Intermediate Similarity	0.7485	NPC282780
Intermediate Similarity	0.7485	NPC297322
Intermediate Similarity	0.7473	NPC298320
Intermediate Similarity	0.7455	NPC471905
Intermediate Similarity	0.7455	NPC53206
Intermediate Similarity	0.7455	NPC53414
Intermediate Similarity	0.7438	NPC473017
Intermediate Similarity	0.7433	NPC208890
Intermediate Similarity	0.7423	NPC267205
Intermediate Similarity	0.7421	NPC170333
Intermediate Similarity	0.7421	NPC62952
Intermediate Similarity	0.7403	NPC129578
Intermediate Similarity	0.7396	NPC295712
Intermediate Similarity	0.7396	NPC474203
Intermediate Similarity	0.7396	NPC313047
Intermediate Similarity	0.7396	NPC451542
Intermediate Similarity	0.7394	NPC254847
Intermediate Similarity	0.7391	NPC474998
Intermediate Similarity	0.7391	NPC92624
Intermediate Similarity	0.7375	NPC23126
Intermediate Similarity	0.7375	NPC100067
Intermediate Similarity	0.7375	NPC266689
Intermediate Similarity	0.7375	NPC105157
Intermediate Similarity	0.7375	NPC103356
Intermediate Similarity	0.7375	NPC162612
Intermediate Similarity	0.7375	NPC98254
Intermediate Similarity	0.7375	NPC72158
Intermediate Similarity	0.7375	NPC30501
Intermediate Similarity	0.7375	NPC169250
Intermediate Similarity	0.7375	NPC190043
Intermediate Similarity	0.7346	NPC259942
Intermediate Similarity	0.734	NPC469437
Intermediate Similarity	0.7337	NPC309692
Intermediate Similarity	0.7337	NPC135524
Intermediate Similarity	0.7333	NPC290803
Intermediate Similarity	0.7329	NPC221777
Intermediate Similarity	0.7329	NPC21305
Intermediate Similarity	0.7312	NPC267846
Intermediate Similarity	0.7296	NPC133156
Intermediate Similarity	0.7294	NPC174905
Intermediate Similarity	0.7294	NPC293545
Intermediate Similarity	0.7288	NPC221864
Intermediate Similarity	0.7287	NPC329790
Intermediate Similarity	0.7284	NPC109123
Intermediate Similarity	0.7278	NPC204045
Intermediate Similarity	0.7278	NPC246638
Intermediate Similarity	0.7278	NPC305845
Intermediate Similarity	0.7277	NPC38964
Intermediate Similarity	0.7273	NPC44437
Intermediate Similarity	0.7273	NPC475088
Intermediate Similarity	0.7267	NPC116513
Intermediate Similarity	0.7262	NPC143438
Intermediate Similarity	0.7262	NPC162939
Intermediate Similarity	0.7251	NPC21599
Intermediate Similarity	0.7251	NPC193703
Intermediate Similarity	0.7247	NPC119649
Intermediate Similarity	0.7247	NPC271388
Intermediate Similarity	0.7247	NPC235143
Intermediate Similarity	0.7247	NPC230956
Intermediate Similarity	0.7247	NPC205255
Intermediate Similarity	0.7246	NPC53001
Intermediate Similarity	0.7239	NPC257390
Intermediate Similarity	0.7236	NPC46990
Intermediate Similarity	0.7235	NPC474961
Intermediate Similarity	0.7222	NPC198160
Intermediate Similarity	0.7212	NPC37299
Intermediate Similarity	0.7212	NPC139074
Intermediate Similarity	0.7212	NPC213485
Intermediate Similarity	0.7212	NPC40524
Intermediate Similarity	0.7212	NPC180261
Intermediate Similarity	0.7209	NPC34482
Intermediate Similarity	0.7207	NPC80759
Intermediate Similarity	0.7207	NPC79402
Intermediate Similarity	0.7206	NPC82056
Intermediate Similarity	0.7202	NPC87723
Intermediate Similarity	0.7202	NPC24228
Intermediate Similarity	0.7195	NPC475042
Intermediate Similarity	0.717	NPC309765
Intermediate Similarity	0.7169	NPC12070
Intermediate Similarity	0.7168	NPC85393
Intermediate Similarity	0.7168	NPC271944
Intermediate Similarity	0.7168	NPC470570
Intermediate Similarity	0.7168	NPC110882
Intermediate Similarity	0.716	NPC190457
Intermediate Similarity	0.7151	NPC48762
Intermediate Similarity	0.7151	NPC227841
Intermediate Similarity	0.7151	NPC471906
Intermediate Similarity	0.7151	NPC476444
Intermediate Similarity	0.7151	NPC244691
Intermediate Similarity	0.7143	NPC475733
Intermediate Similarity	0.7143	NPC44960
Intermediate Similarity	0.7143	NPC474110
Intermediate Similarity	0.7143	NPC290030
Intermediate Similarity	0.7143	NPC329933
Intermediate Similarity	0.7143	NPC18306
Intermediate Similarity	0.7143	NPC477454
Intermediate Similarity	0.7135	NPC232021
Intermediate Similarity	0.7135	NPC73061
Intermediate Similarity	0.7135	NPC40118
Intermediate Similarity	0.7135	NPC125852
Intermediate Similarity	0.7135	NPC126534
Intermediate Similarity	0.7134	NPC62219
Intermediate Similarity	0.7126	NPC61153
Intermediate Similarity	0.7126	NPC70859
Intermediate Similarity	0.7126	NPC249272
Intermediate Similarity	0.7126	NPC130899
Intermediate Similarity	0.7126	NPC283590
Intermediate Similarity	0.7126	NPC37709
Intermediate Similarity	0.7125	NPC472029
Intermediate Similarity	0.7125	NPC65761
Intermediate Similarity	0.7118	NPC472366
Intermediate Similarity	0.7117	NPC96024
Intermediate Similarity	0.711	NPC12402
Intermediate Similarity	0.7108	NPC114183
Intermediate Similarity	0.7107	NPC15987
Intermediate Similarity	0.7107	NPC303737
Intermediate Similarity	0.7107	NPC156139
Intermediate Similarity	0.7101	NPC473622
Intermediate Similarity	0.7099	NPC473691
Intermediate Similarity	0.7099	NPC305717
Intermediate Similarity	0.7099	NPC160499
Intermediate Similarity	0.7098	NPC264938
Intermediate Similarity	0.7097	NPC222524
Intermediate Similarity	0.7093	NPC297600
Intermediate Similarity	0.7093	NPC296752
Intermediate Similarity	0.7091	NPC41847
Intermediate Similarity	0.7083	NPC65005
Intermediate Similarity	0.7083	NPC114039
Intermediate Similarity	0.7083	NPC264112
Intermediate Similarity	0.7083	NPC206109
Intermediate Similarity	0.7083	NPC194764
Intermediate Similarity	0.7081	NPC256935
Intermediate Similarity	0.7077	NPC83019
Intermediate Similarity	0.7076	NPC290550
Intermediate Similarity	0.7076	NPC187843
Intermediate Similarity	0.7076	NPC265178
Intermediate Similarity	0.7076	NPC110810
Intermediate Similarity	0.7073	NPC476119
Intermediate Similarity	0.7073	NPC120251
Intermediate Similarity	0.7069	NPC163846
Intermediate Similarity	0.7069	NPC477955
Intermediate Similarity	0.7069	NPC225173
Intermediate Similarity	0.7068	NPC166979
Intermediate Similarity	0.7066	NPC270899
Intermediate Similarity	0.7063	NPC133909
Intermediate Similarity	0.7063	NPC91105
Intermediate Similarity	0.7063	NPC32032
Intermediate Similarity	0.7062	NPC258249
Intermediate Similarity	0.7062	NPC315914
Intermediate Similarity	0.7062	NPC35
Intermediate Similarity	0.7059	NPC472903
Intermediate Similarity	0.7059	NPC472368
Intermediate Similarity	0.7056	NPC135006
Intermediate Similarity	0.7052	NPC151607
Intermediate Similarity	0.7052	NPC10764
Intermediate Similarity	0.7052	NPC42540
Intermediate Similarity	0.705	NPC212123
Intermediate Similarity	0.7045	NPC477221
Intermediate Similarity	0.7044	NPC116178
Intermediate Similarity	0.7044	NPC297186
Intermediate Similarity	0.7041	NPC213603
Intermediate Similarity	0.7035	NPC137649
Intermediate Similarity	0.7035	NPC16188
Intermediate Similarity	0.7033	NPC209377
Intermediate Similarity	0.703	NPC247477
Intermediate Similarity	0.703	NPC17840
Intermediate Similarity	0.7029	NPC190648
Intermediate Similarity	0.7029	NPC290194
Intermediate Similarity	0.7029	NPC245584
Intermediate Similarity	0.7029	NPC125801
Intermediate Similarity	0.7029	NPC312929
Intermediate Similarity	0.7029	NPC118027
Intermediate Similarity	0.7029	NPC56433
Intermediate Similarity	0.7029	NPC126767
Intermediate Similarity	0.7029	NPC34802
Intermediate Similarity	0.7029	NPC289042
Intermediate Similarity	0.7026	NPC204580
Intermediate Similarity	0.7024	NPC161632
Intermediate Similarity	0.7024	NPC470210
Intermediate Similarity	0.7024	NPC283088
Intermediate Similarity	0.7022	NPC87708
Intermediate Similarity	0.7018	NPC168471
Intermediate Similarity	0.7018	NPC109232
Intermediate Similarity	0.7018	NPC477956
Intermediate Similarity	0.7018	NPC470986
Intermediate Similarity	0.7018	NPC203063
Intermediate Similarity	0.7016	NPC477259
Intermediate Similarity	0.7016	NPC169387

Drug Structure

NPD6020 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1010 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 1.8660 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 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 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 0.0000 -1.7321 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2350 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000057
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11955716
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.24
ALogP	-0.7726
MLogP	3.44
XLogP	2.596
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	67.25
RO5 Violation	0