NPASS drugs

Drug Information

Drug ID:	NPD2753
Drug Name:	UR-8308
Molecular Formula:	C18H14N2O2
Canonical SMILES:	N#Cc1ccc2c(c1)C(=CC(C2=O)(C)C)c1ccccn1=O
Standard InCHI:	InChI=1S/C18H14N2O2/c1-18(2)10-15(16-5-3-4-8-20(16)22)14-9-12(11-19)6-7-13(14)17(18)21/h3-10H,1-2H3
Standard InCHIKey:	CTIBVCGOTKBPGJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2753

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	385
0.1-0.2	2481
0.2-0.3	10451
0.3-0.4	12521
0.4-0.5	2657
0.5-0.6	1481
0.6-0.7	849
0.7-0.8	62
0.8-0.85	3
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	0.8343	NPC70949
Intermediate Similarity	0.8095	NPC80681
Intermediate Similarity	0.8012	NPC70406
Intermediate Similarity	0.7953	NPC265100
Intermediate Similarity	0.7753	NPC157583
Intermediate Similarity	0.7753	NPC237188
Intermediate Similarity	0.7751	NPC251391
Intermediate Similarity	0.774	NPC139763
Intermediate Similarity	0.7738	NPC313889
Intermediate Similarity	0.7667	NPC477042
Intermediate Similarity	0.7605	NPC467188
Intermediate Similarity	0.7574	NPC123906
Intermediate Similarity	0.7515	NPC105811
Intermediate Similarity	0.7486	NPC242116
Intermediate Similarity	0.7485	NPC217021
Intermediate Similarity	0.7485	NPC470679
Intermediate Similarity	0.7473	NPC471997
Intermediate Similarity	0.7473	NPC73994
Intermediate Similarity	0.7427	NPC473878
Intermediate Similarity	0.7401	NPC71132
Intermediate Similarity	0.7399	NPC209362
Intermediate Similarity	0.738	NPC255909
Intermediate Similarity	0.7354	NPC216550
Intermediate Similarity	0.7348	NPC469529
Intermediate Similarity	0.7287	NPC103119
Intermediate Similarity	0.7263	NPC47190
Intermediate Similarity	0.7238	NPC262338
Intermediate Similarity	0.7232	NPC100104
Intermediate Similarity	0.7232	NPC470680
Intermediate Similarity	0.7209	NPC100726
Intermediate Similarity	0.72	NPC229055
Intermediate Similarity	0.7194	NPC106757
Intermediate Similarity	0.7182	NPC32534
Intermediate Similarity	0.7175	NPC474492
Intermediate Similarity	0.7174	NPC83774
Intermediate Similarity	0.7174	NPC284775
Intermediate Similarity	0.7167	NPC114637
Intermediate Similarity	0.7166	NPC477003
Intermediate Similarity	0.7159	NPC74357
Intermediate Similarity	0.7151	NPC191415
Intermediate Similarity	0.715	NPC128244
Intermediate Similarity	0.7135	NPC248462
Intermediate Similarity	0.7121	NPC88115
Intermediate Similarity	0.7119	NPC213914
Intermediate Similarity	0.7113	NPC167710
Intermediate Similarity	0.711	NPC477974
Intermediate Similarity	0.7104	NPC477976
Intermediate Similarity	0.7098	NPC157828
Intermediate Similarity	0.7098	NPC195239
Intermediate Similarity	0.7097	NPC61011
Intermediate Similarity	0.7077	NPC477044
Intermediate Similarity	0.7077	NPC477041
Intermediate Similarity	0.7077	NPC34837
Intermediate Similarity	0.7074	NPC467063
Intermediate Similarity	0.7072	NPC56233
Intermediate Similarity	0.7065	NPC293216
Intermediate Similarity	0.7062	NPC11445
Intermediate Similarity	0.7045	NPC138842
Intermediate Similarity	0.7041	NPC169433
Intermediate Similarity	0.7031	NPC476460
Intermediate Similarity	0.7029	NPC471655
Intermediate Similarity	0.7021	NPC159125
Intermediate Similarity	0.7005	NPC182940
Intermediate Similarity	0.7005	NPC79777
Intermediate Similarity	0.7	NPC118084
Remote Similarity	0.6989	NPC472260
Remote Similarity	0.6988	NPC256893
Remote Similarity	0.6985	NPC317701
Remote Similarity	0.6984	NPC46895
Remote Similarity	0.6982	NPC314102
Remote Similarity	0.6982	NPC150259
Remote Similarity	0.6982	NPC65408
Remote Similarity	0.6982	NPC251722
Remote Similarity	0.6978	NPC41717
Remote Similarity	0.6966	NPC51054
Remote Similarity	0.6961	NPC478182
Remote Similarity	0.6959	NPC304203
Remote Similarity	0.6959	NPC326422
Remote Similarity	0.6954	NPC477045
Remote Similarity	0.6946	NPC470020
Remote Similarity	0.6935	NPC328318
Remote Similarity	0.6935	NPC328596
Remote Similarity	0.6927	NPC286427
Remote Similarity	0.6923	NPC115232
Remote Similarity	0.6923	NPC135950
Remote Similarity	0.6923	NPC42372
Remote Similarity	0.6919	NPC252338
Remote Similarity	0.6918	NPC91958
Remote Similarity	0.6918	NPC143603
Remote Similarity	0.6915	NPC234403
Remote Similarity	0.6914	NPC290094
Remote Similarity	0.6909	NPC471589
Remote Similarity	0.6909	NPC313823
Remote Similarity	0.6906	NPC194881
Remote Similarity	0.6895	NPC207851
Remote Similarity	0.6891	NPC268966
Remote Similarity	0.6889	NPC293487
Remote Similarity	0.6878	NPC470677
Remote Similarity	0.6869	NPC81535
Remote Similarity	0.6869	NPC123395
Remote Similarity	0.6868	NPC21174
Remote Similarity	0.6868	NPC271797
Remote Similarity	0.6866	NPC477043
Remote Similarity	0.6866	NPC470017
Remote Similarity	0.6866	NPC327592
Remote Similarity	0.6862	NPC213468
Remote Similarity	0.6859	NPC282103
Remote Similarity	0.6854	NPC200743
Remote Similarity	0.6853	NPC227582
Remote Similarity	0.6853	NPC106824
Remote Similarity	0.6851	NPC44773
Remote Similarity	0.6851	NPC215584
Remote Similarity	0.685	NPC260900
Remote Similarity	0.6842	NPC102755
Remote Similarity	0.6832	NPC472065
Remote Similarity	0.6832	NPC317373
Remote Similarity	0.6832	NPC472064
Remote Similarity	0.6826	NPC282398
Remote Similarity	0.6816	NPC98715
Remote Similarity	0.6813	NPC214106
Remote Similarity	0.681	NPC46358
Remote Similarity	0.6807	NPC89490
Remote Similarity	0.6804	NPC324091
Remote Similarity	0.6802	NPC316811
Remote Similarity	0.6802	NPC32002
Remote Similarity	0.6802	NPC315348
Remote Similarity	0.6796	NPC41257
Remote Similarity	0.6793	NPC478183
Remote Similarity	0.6788	NPC23476
Remote Similarity	0.6788	NPC202957
Remote Similarity	0.6788	NPC477415
Remote Similarity	0.6788	NPC474259
Remote Similarity	0.6788	NPC169625
Remote Similarity	0.6786	NPC103230
Remote Similarity	0.6784	NPC74413
Remote Similarity	0.6784	NPC103361
Remote Similarity	0.6784	NPC284338
Remote Similarity	0.678	NPC102664
Remote Similarity	0.6776	NPC274981
Remote Similarity	0.6774	NPC249614
Remote Similarity	0.6771	NPC133003
Remote Similarity	0.6769	NPC473763
Remote Similarity	0.6769	NPC114974
Remote Similarity	0.6769	NPC117244
Remote Similarity	0.6766	NPC475105
Remote Similarity	0.6766	NPC475090
Remote Similarity	0.6766	NPC329896
Remote Similarity	0.6766	NPC472063
Remote Similarity	0.6766	NPC472062
Remote Similarity	0.6766	NPC472069
Remote Similarity	0.6755	NPC151635
Remote Similarity	0.6754	NPC470205
Remote Similarity	0.675	NPC470279
Remote Similarity	0.674	NPC76982
Remote Similarity	0.674	NPC236711
Remote Similarity	0.674	NPC129721
Remote Similarity	0.6735	NPC272458
Remote Similarity	0.6734	NPC474916
Remote Similarity	0.6729	NPC470018
Remote Similarity	0.6723	NPC470111
Remote Similarity	0.6721	NPC478185
Remote Similarity	0.672	NPC116961
Remote Similarity	0.672	NPC234987
Remote Similarity	0.672	NPC64436
Remote Similarity	0.6719	NPC258480
Remote Similarity	0.6718	NPC475874
Remote Similarity	0.6718	NPC469489
Remote Similarity	0.6716	NPC46225
Remote Similarity	0.6716	NPC300183
Remote Similarity	0.6716	NPC225821
Remote Similarity	0.6705	NPC86288
Remote Similarity	0.6703	NPC56765
Remote Similarity	0.6701	NPC206186
Remote Similarity	0.67	NPC477004
Remote Similarity	0.67	NPC237414
Remote Similarity	0.6685	NPC478184
Remote Similarity	0.6685	NPC90723
Remote Similarity	0.6684	NPC12649
Remote Similarity	0.6684	NPC55772
Remote Similarity	0.6684	NPC6982
Remote Similarity	0.6683	NPC473814
Remote Similarity	0.6683	NPC258062
Remote Similarity	0.6683	NPC127677
Remote Similarity	0.6683	NPC57398
Remote Similarity	0.6683	NPC78767
Remote Similarity	0.6682	NPC470022
Remote Similarity	0.6667	NPC281094
Remote Similarity	0.6667	NPC279081
Remote Similarity	0.6667	NPC146724
Remote Similarity	0.6667	NPC477788
Remote Similarity	0.6667	NPC202812
Remote Similarity	0.6667	NPC230002
Remote Similarity	0.6667	NPC121327
Remote Similarity	0.6667	NPC93390
Remote Similarity	0.6667	NPC84347
Remote Similarity	0.665	NPC271862
Remote Similarity	0.6649	NPC252572
Remote Similarity	0.6649	NPC15840
Remote Similarity	0.6649	NPC477975
Remote Similarity	0.6647	NPC330326

Drug Structure

NPD2753 OpenBabel08211702552D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 2.5981 -1.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 0.8660 -0.5000 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 -0.8660 -3.5000 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 -0.0000 -2.0000 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 1.7321 -2.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 20 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 3 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014170
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.11
ALogP	0.934
MLogP	3
XLogP	3.039
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	66.32
RO5 Violation	0