NPASS drugs

Drug Information

Drug ID:	NPD1501
Drug Name:
Molecular Formula:	C15H10ClF3O3
Canonical SMILES:	Clc1ccc(cc1)C(C(=O)O)Oc1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)
Standard InCHIKey:	DDTQLPXXNHLBAB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1501

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	254
0.1-0.2	1209
0.2-0.3	3214
0.3-0.4	8783
0.4-0.5	4519
0.5-0.6	5596
0.6-0.7	7170
0.7-0.8	145
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	0.7762	NPC11173
Intermediate Similarity	0.7746	NPC241354
Intermediate Similarity	0.7635	NPC86087
Intermediate Similarity	0.7556	NPC51345
Intermediate Similarity	0.7517	NPC284409
Intermediate Similarity	0.75	NPC160378
Intermediate Similarity	0.75	NPC27198
Intermediate Similarity	0.7483	NPC182475
Intermediate Similarity	0.7467	NPC289690
Intermediate Similarity	0.7467	NPC288452
Intermediate Similarity	0.7426	NPC322358
Intermediate Similarity	0.7391	NPC205502
Intermediate Similarity	0.7376	NPC90577
Intermediate Similarity	0.7368	NPC234639
Intermediate Similarity	0.7347	NPC273984
Intermediate Similarity	0.7343	NPC88403
Intermediate Similarity	0.7343	NPC280767
Intermediate Similarity	0.7343	NPC3221
Intermediate Similarity	0.7324	NPC320287
Intermediate Similarity	0.731	NPC226661
Intermediate Similarity	0.7305	NPC194416
Intermediate Similarity	0.7305	NPC177291
Intermediate Similarity	0.7297	NPC129889
Intermediate Similarity	0.7297	NPC307006
Intermediate Similarity	0.7279	NPC109241
Intermediate Similarity	0.7279	NPC198388
Intermediate Similarity	0.7273	NPC304956
Intermediate Similarity	0.7273	NPC111088
Intermediate Similarity	0.7273	NPC473090
Intermediate Similarity	0.7254	NPC151237
Intermediate Similarity	0.7248	NPC5310
Intermediate Similarity	0.7248	NPC4982
Intermediate Similarity	0.7248	NPC176814
Intermediate Similarity	0.7248	NPC68779
Intermediate Similarity	0.7248	NPC300776
Intermediate Similarity	0.7246	NPC316062
Intermediate Similarity	0.7233	NPC282294
Intermediate Similarity	0.723	NPC25581
Intermediate Similarity	0.723	NPC5419
Intermediate Similarity	0.723	NPC18074
Intermediate Similarity	0.723	NPC61
Intermediate Similarity	0.7226	NPC53884
Intermediate Similarity	0.7226	NPC258671
Intermediate Similarity	0.7215	NPC221091
Intermediate Similarity	0.7215	NPC259576
Intermediate Similarity	0.7214	NPC234956
Intermediate Similarity	0.7214	NPC264976
Intermediate Similarity	0.7206	NPC48525
Intermediate Similarity	0.7203	NPC473942
Intermediate Similarity	0.72	NPC476018
Intermediate Similarity	0.72	NPC475029
Intermediate Similarity	0.7194	NPC240664
Intermediate Similarity	0.7181	NPC155209
Intermediate Similarity	0.7181	NPC168799
Intermediate Similarity	0.717	NPC300329
Intermediate Similarity	0.7153	NPC288945
Intermediate Similarity	0.7152	NPC90431
Intermediate Similarity	0.7143	NPC31751
Intermediate Similarity	0.7143	NPC204617
Intermediate Similarity	0.7143	NPC471033
Intermediate Similarity	0.7143	NPC253481
Intermediate Similarity	0.7143	NPC164599
Intermediate Similarity	0.7143	NPC311091
Intermediate Similarity	0.7143	NPC473247
Intermediate Similarity	0.7143	NPC1065
Intermediate Similarity	0.7143	NPC253722
Intermediate Similarity	0.7134	NPC221383
Intermediate Similarity	0.7134	NPC299090
Intermediate Similarity	0.7134	NPC283081
Intermediate Similarity	0.7134	NPC143892
Intermediate Similarity	0.7133	NPC144662
Intermediate Similarity	0.7132	NPC233238
Intermediate Similarity	0.7123	NPC281020
Intermediate Similarity	0.7123	NPC223807
Intermediate Similarity	0.7114	NPC66643
Intermediate Similarity	0.7114	NPC269421
Intermediate Similarity	0.7111	NPC259554
Intermediate Similarity	0.7103	NPC257589
Intermediate Similarity	0.7103	NPC53305
Intermediate Similarity	0.7095	NPC137427
Intermediate Similarity	0.7095	NPC123196
Intermediate Similarity	0.7095	NPC65935
Intermediate Similarity	0.7095	NPC30390
Intermediate Similarity	0.7095	NPC215941
Intermediate Similarity	0.7095	NPC319282
Intermediate Similarity	0.7095	NPC275724
Intermediate Similarity	0.7095	NPC244246
Intermediate Similarity	0.7095	NPC311419
Intermediate Similarity	0.7092	NPC299406
Intermediate Similarity	0.7089	NPC472969
Intermediate Similarity	0.7086	NPC113295
Intermediate Similarity	0.7083	NPC93730
Intermediate Similarity	0.7083	NPC279379
Intermediate Similarity	0.7083	NPC14141
Intermediate Similarity	0.708	NPC266116
Intermediate Similarity	0.7078	NPC326065
Intermediate Similarity	0.7078	NPC100675
Intermediate Similarity	0.7077	NPC132725
Intermediate Similarity	0.7075	NPC201419
Intermediate Similarity	0.7075	NPC110313
Intermediate Similarity	0.7071	NPC45104
Intermediate Similarity	0.7067	NPC475468
Intermediate Similarity	0.7063	NPC127389
Intermediate Similarity	0.7063	NPC290451
Intermediate Similarity	0.7059	NPC474943
Intermediate Similarity	0.7059	NPC475028
Intermediate Similarity	0.7059	NPC476025
Intermediate Similarity	0.7059	NPC475005
Intermediate Similarity	0.7055	NPC213552
Intermediate Similarity	0.7055	NPC313922
Intermediate Similarity	0.7055	NPC303680
Intermediate Similarity	0.7055	NPC90128
Intermediate Similarity	0.7055	NPC92207
Intermediate Similarity	0.7055	NPC120225
Intermediate Similarity	0.7055	NPC179777
Intermediate Similarity	0.7055	NPC84076
Intermediate Similarity	0.7055	NPC127937
Intermediate Similarity	0.7047	NPC108553
Intermediate Similarity	0.7047	NPC104854
Intermediate Similarity	0.7047	NPC193334
Intermediate Similarity	0.7044	NPC476394
Intermediate Similarity	0.7044	NPC98809
Intermediate Similarity	0.7042	NPC474874
Intermediate Similarity	0.7039	NPC64230
Intermediate Similarity	0.7039	NPC71638
Intermediate Similarity	0.7029	NPC303522
Intermediate Similarity	0.7027	NPC238309
Intermediate Similarity	0.7021	NPC293424
Intermediate Similarity	0.702	NPC34456
Intermediate Similarity	0.702	NPC471110
Intermediate Similarity	0.7019	NPC470085
Intermediate Similarity	0.7019	NPC470086
Intermediate Similarity	0.7014	NPC291189
Intermediate Similarity	0.7014	NPC71090
Intermediate Similarity	0.7014	NPC69403
Intermediate Similarity	0.7013	NPC147379
Intermediate Similarity	0.7013	NPC475045
Intermediate Similarity	0.7007	NPC151167
Intermediate Similarity	0.7007	NPC123722
Intermediate Similarity	0.7007	NPC276466
Intermediate Similarity	0.7007	NPC123228
Intermediate Similarity	0.7007	NPC5018
Intermediate Similarity	0.7007	NPC158282
Intermediate Similarity	0.7	NPC473091
Intermediate Similarity	0.7	NPC128249
Remote Similarity	0.6993	NPC279676
Remote Similarity	0.6993	NPC67349
Remote Similarity	0.6987	NPC242756
Remote Similarity	0.6986	NPC87113
Remote Similarity	0.6986	NPC4164
Remote Similarity	0.6986	NPC289459
Remote Similarity	0.6985	NPC326187
Remote Similarity	0.6981	NPC92054
Remote Similarity	0.6981	NPC4958
Remote Similarity	0.6981	NPC140722
Remote Similarity	0.698	NPC172673
Remote Similarity	0.6978	NPC235250
Remote Similarity	0.6974	NPC475011
Remote Similarity	0.6968	NPC475063
Remote Similarity	0.6968	NPC166137
Remote Similarity	0.6968	NPC282291
Remote Similarity	0.6968	NPC29599
Remote Similarity	0.6968	NPC475044
Remote Similarity	0.6966	NPC471466
Remote Similarity	0.6966	NPC244876
Remote Similarity	0.6963	NPC194034
Remote Similarity	0.6959	NPC2596
Remote Similarity	0.6959	NPC217431
Remote Similarity	0.6957	NPC475890
Remote Similarity	0.6954	NPC470871
Remote Similarity	0.695	NPC86947
Remote Similarity	0.695	NPC76308
Remote Similarity	0.695	NPC325295
Remote Similarity	0.695	NPC161768
Remote Similarity	0.6944	NPC314329
Remote Similarity	0.6944	NPC472271
Remote Similarity	0.6944	NPC201777
Remote Similarity	0.694	NPC473855
Remote Similarity	0.6939	NPC474476
Remote Similarity	0.6939	NPC8058
Remote Similarity	0.6937	NPC111785
Remote Similarity	0.6937	NPC237904
Remote Similarity	0.6937	NPC218569
Remote Similarity	0.6933	NPC474246
Remote Similarity	0.6933	NPC324488
Remote Similarity	0.6933	NPC318799
Remote Similarity	0.6933	NPC474143
Remote Similarity	0.6928	NPC471744
Remote Similarity	0.6928	NPC471664
Remote Similarity	0.6928	NPC471719
Remote Similarity	0.6928	NPC471665
Remote Similarity	0.6923	NPC184053
Remote Similarity	0.6923	NPC65833
Remote Similarity	0.6923	NPC245219
Remote Similarity	0.6923	NPC31081
Remote Similarity	0.6918	NPC48990
Remote Similarity	0.6918	NPC89630
Remote Similarity	0.6918	NPC94276
Remote Similarity	0.6918	NPC109822
Remote Similarity	0.6918	NPC221798

Drug Structure

NPD1501 OpenBabel08211701082D 23 24 0 0 1 0 0 0 0 0999 V2000 -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 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 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.5000 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 1.7321 -3.0000 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 3 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009695
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9949411
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.03
ALogP	1.2914
MLogP	2.34
XLogP	5.322
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	1