NPASS drugs

Drug Information

Drug ID:	NPD2751
Drug Name:	Las101057
Molecular Formula:	C18H14FN5O
Canonical SMILES:	OC(=Nc1cnc(c(n1)c1cccnc1)c1ccncc1F)C1CC1
Standard InCHI:	InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
Standard InCHIKey:	XUYURJQIMYCWBB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2751

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	512
0.1-0.2	7586
0.2-0.3	15501
0.3-0.4	3920
0.4-0.5	1520
0.5-0.6	1232
0.6-0.7	577
0.7-0.8	42
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	0.7684	NPC317054
Intermediate Similarity	0.7486	NPC297034
Intermediate Similarity	0.7456	NPC470111
Intermediate Similarity	0.7429	NPC225018
Intermediate Similarity	0.7337	NPC86288
Intermediate Similarity	0.733	NPC478185
Intermediate Similarity	0.733	NPC470203
Intermediate Similarity	0.7326	NPC470233
Intermediate Similarity	0.7293	NPC471579
Intermediate Similarity	0.7288	NPC317105
Intermediate Similarity	0.7284	NPC69914
Intermediate Similarity	0.7273	NPC122141
Intermediate Similarity	0.7273	NPC470204
Intermediate Similarity	0.7267	NPC40070
Intermediate Similarity	0.7253	NPC280852
Intermediate Similarity	0.725	NPC471603
Intermediate Similarity	0.7241	NPC476219
Intermediate Similarity	0.7234	NPC472289
Intermediate Similarity	0.7222	NPC476131
Intermediate Similarity	0.7216	NPC293487
Intermediate Similarity	0.7207	NPC56233
Intermediate Similarity	0.7193	NPC63545
Intermediate Similarity	0.7191	NPC478184
Intermediate Similarity	0.7191	NPC478182
Intermediate Similarity	0.7184	NPC325903
Intermediate Similarity	0.7184	NPC138842
Intermediate Similarity	0.7151	NPC201380
Intermediate Similarity	0.7151	NPC469811
Intermediate Similarity	0.7151	NPC179787
Intermediate Similarity	0.7134	NPC256893
Intermediate Similarity	0.7126	NPC314102
Intermediate Similarity	0.7126	NPC251722
Intermediate Similarity	0.7111	NPC478183
Intermediate Similarity	0.711	NPC321911
Intermediate Similarity	0.7092	NPC469308
Intermediate Similarity	0.7065	NPC150048
Intermediate Similarity	0.7065	NPC203754
Intermediate Similarity	0.7063	NPC46358
Intermediate Similarity	0.7045	NPC120070
Intermediate Similarity	0.7027	NPC157583
Intermediate Similarity	0.7026	NPC265576
Intermediate Similarity	0.701	NPC128244
Remote Similarity	0.6995	NPC201634
Remote Similarity	0.6994	NPC471311
Remote Similarity	0.6994	NPC471313
Remote Similarity	0.6966	NPC236711
Remote Similarity	0.6952	NPC24864
Remote Similarity	0.6949	NPC476297
Remote Similarity	0.694	NPC32534
Remote Similarity	0.694	NPC91895
Remote Similarity	0.6931	NPC467063
Remote Similarity	0.6931	NPC108011
Remote Similarity	0.6928	NPC324611
Remote Similarity	0.6914	NPC476322
Remote Similarity	0.6906	NPC97367
Remote Similarity	0.6882	NPC169433
Remote Similarity	0.6878	NPC48938
Remote Similarity	0.6872	NPC129721
Remote Similarity	0.6871	NPC166424
Remote Similarity	0.6871	NPC146373
Remote Similarity	0.6871	NPC245244
Remote Similarity	0.6855	NPC91958
Remote Similarity	0.6839	NPC314372
Remote Similarity	0.6833	NPC477591
Remote Similarity	0.6826	NPC471322
Remote Similarity	0.6826	NPC101165
Remote Similarity	0.6825	NPC307191
Remote Similarity	0.6821	NPC190296
Remote Similarity	0.6802	NPC284635
Remote Similarity	0.6798	NPC73952
Remote Similarity	0.6798	NPC25008
Remote Similarity	0.6798	NPC469760
Remote Similarity	0.6798	NPC259644
Remote Similarity	0.6798	NPC469786
Remote Similarity	0.6798	NPC469763
Remote Similarity	0.6798	NPC469765
Remote Similarity	0.6796	NPC25899
Remote Similarity	0.6782	NPC475288
Remote Similarity	0.6771	NPC62749
Remote Similarity	0.6769	NPC324149
Remote Similarity	0.676	NPC211572
Remote Similarity	0.676	NPC80597
Remote Similarity	0.676	NPC212376
Remote Similarity	0.676	NPC70922
Remote Similarity	0.676	NPC75540
Remote Similarity	0.6758	NPC48192
Remote Similarity	0.6757	NPC164664
Remote Similarity	0.6755	NPC237188
Remote Similarity	0.6749	NPC166492
Remote Similarity	0.6749	NPC473362
Remote Similarity	0.6748	NPC290094
Remote Similarity	0.6743	NPC159856
Remote Similarity	0.674	NPC92796
Remote Similarity	0.674	NPC135141
Remote Similarity	0.6739	NPC49217
Remote Similarity	0.6738	NPC469938
Remote Similarity	0.6724	NPC20144
Remote Similarity	0.6722	NPC469785
Remote Similarity	0.672	NPC12649
Remote Similarity	0.6719	NPC15102
Remote Similarity	0.6716	NPC116555
Remote Similarity	0.6705	NPC115611
Remote Similarity	0.6705	NPC143872
Remote Similarity	0.6703	NPC255229
Remote Similarity	0.6703	NPC63751
Remote Similarity	0.6703	NPC81229
Remote Similarity	0.6702	NPC474958
Remote Similarity	0.6701	NPC255909
Remote Similarity	0.6687	NPC471402
Remote Similarity	0.6687	NPC329825
Remote Similarity	0.6687	NPC240136
Remote Similarity	0.6687	NPC297486
Remote Similarity	0.6685	NPC24678
Remote Similarity	0.6685	NPC274229
Remote Similarity	0.6685	NPC105818
Remote Similarity	0.6685	NPC469762
Remote Similarity	0.6684	NPC472123
Remote Similarity	0.6684	NPC208060
Remote Similarity	0.6682	NPC103687
Remote Similarity	0.6682	NPC132631
Remote Similarity	0.6667	NPC59779
Remote Similarity	0.6667	NPC471177
Remote Similarity	0.6667	NPC282398
Remote Similarity	0.6667	NPC130570
Remote Similarity	0.6667	NPC124542
Remote Similarity	0.6667	NPC231536
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.665	NPC329541
Remote Similarity	0.6649	NPC160105
Remote Similarity	0.6649	NPC474561
Remote Similarity	0.6649	NPC49954
Remote Similarity	0.6647	NPC316811
Remote Similarity	0.6647	NPC32002
Remote Similarity	0.6647	NPC315348
Remote Similarity	0.6646	NPC54102
Remote Similarity	0.6646	NPC143603
Remote Similarity	0.6646	NPC162689
Remote Similarity	0.6631	NPC82331
Remote Similarity	0.663	NPC476446
Remote Similarity	0.663	NPC469813
Remote Similarity	0.663	NPC78375
Remote Similarity	0.6628	NPC471312
Remote Similarity	0.6628	NPC105127
Remote Similarity	0.6628	NPC150259
Remote Similarity	0.6627	NPC169625
Remote Similarity	0.6627	NPC202957
Remote Similarity	0.6626	NPC48564
Remote Similarity	0.6626	NPC265605
Remote Similarity	0.6626	NPC182570
Remote Similarity	0.6619	NPC304926
Remote Similarity	0.6619	NPC476041
Remote Similarity	0.6619	NPC267811
Remote Similarity	0.6614	NPC24594
Remote Similarity	0.6614	NPC472122
Remote Similarity	0.6613	NPC317430
Remote Similarity	0.6612	NPC279918
Remote Similarity	0.6612	NPC229173
Remote Similarity	0.661	NPC288838
Remote Similarity	0.661	NPC478186
Remote Similarity	0.6607	NPC475090
Remote Similarity	0.6607	NPC475105
Remote Similarity	0.6607	NPC329896
Remote Similarity	0.66	NPC474916
Remote Similarity	0.6599	NPC216550
Remote Similarity	0.6597	NPC187827
Remote Similarity	0.6597	NPC472105
Remote Similarity	0.6595	NPC195507
Remote Similarity	0.6595	NPC2165
Remote Similarity	0.6595	NPC471178
Remote Similarity	0.6593	NPC216643
Remote Similarity	0.6592	NPC53947
Remote Similarity	0.658	NPC284678
Remote Similarity	0.6579	NPC326575
Remote Similarity	0.6578	NPC97343
Remote Similarity	0.6578	NPC194411
Remote Similarity	0.6576	NPC282231
Remote Similarity	0.6574	NPC107160
Remote Similarity	0.6573	NPC471957
Remote Similarity	0.657	NPC96102
Remote Similarity	0.6562	NPC477891
Remote Similarity	0.6562	NPC191415
Remote Similarity	0.6562	NPC84268
Remote Similarity	0.6557	NPC221786
Remote Similarity	0.6557	NPC474880
Remote Similarity	0.6555	NPC282247
Remote Similarity	0.6554	NPC204141
Remote Similarity	0.6554	NPC285731
Remote Similarity	0.6552	NPC110126
Remote Similarity	0.6552	NPC88097
Remote Similarity	0.6548	NPC89490
Remote Similarity	0.6545	NPC133261
Remote Similarity	0.6543	NPC476688
Remote Similarity	0.6543	NPC105758
Remote Similarity	0.6543	NPC476686
Remote Similarity	0.6541	NPC311276
Remote Similarity	0.6538	NPC476464
Remote Similarity	0.6538	NPC51054
Remote Similarity	0.6536	NPC288445
Remote Similarity	0.6536	NPC282531
Remote Similarity	0.6532	NPC84911

Drug Structure

NPD2751 OpenBabel08211702552D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 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 0.8660 -4.5000 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 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -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 1.7321 0.0000 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 0.0000 -1.0000 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 -1.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 15 2 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 18 24 2 3 0 0 0 18 25 1 0 0 0 0 25 26 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	335.12
ALogP	0.7646
MLogP	2.67
XLogP	2.085
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	84.15
RO5 Violation	0