NPASS drugs

Drug Information

Drug ID:	NPD7041
Drug Name:	Mb07811
Molecular Formula:	C28H32ClO5P
Canonical SMILES:	Clc1cccc(c1)[C@@H]1CCO[P@@](=O)(O1)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
Standard InCHI:	InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1
Standard InCHIKey:	LGGPZDRLTDGYSQ-JADSYQMUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7041

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	308
0.1-0.2	1379
0.2-0.3	2790
0.3-0.4	8839
0.4-0.5	4870
0.5-0.6	5854
0.6-0.7	6217
0.7-0.8	633
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	0.7838	NPC473107
Intermediate Similarity	0.7808	NPC254000
Intermediate Similarity	0.7786	NPC103916
Intermediate Similarity	0.7755	NPC282508
Intermediate Similarity	0.7755	NPC473309
Intermediate Similarity	0.774	NPC471518
Intermediate Similarity	0.774	NPC471519
Intermediate Similarity	0.7708	NPC4286
Intermediate Similarity	0.7708	NPC113495
Intermediate Similarity	0.7708	NPC76119
Intermediate Similarity	0.766	NPC260832
Intermediate Similarity	0.766	NPC135467
Intermediate Similarity	0.7622	NPC152946
Intermediate Similarity	0.7616	NPC471522
Intermediate Similarity	0.7606	NPC129176
Intermediate Similarity	0.7603	NPC186889
Intermediate Similarity	0.7597	NPC186033
Intermediate Similarity	0.7571	NPC25648
Intermediate Similarity	0.7566	NPC470307
Intermediate Similarity	0.7566	NPC470308
Intermediate Similarity	0.7551	NPC215300
Intermediate Similarity	0.755	NPC125579
Intermediate Similarity	0.755	NPC15109
Intermediate Similarity	0.755	NPC37410
Intermediate Similarity	0.755	NPC258780
Intermediate Similarity	0.755	NPC11727
Intermediate Similarity	0.7536	NPC141003
Intermediate Similarity	0.7536	NPC35344
Intermediate Similarity	0.7534	NPC170485
Intermediate Similarity	0.7533	NPC469610
Intermediate Similarity	0.7517	NPC8899
Intermediate Similarity	0.7517	NPC471517
Intermediate Similarity	0.75	NPC93962
Intermediate Similarity	0.75	NPC472648
Intermediate Similarity	0.75	NPC472647
Intermediate Similarity	0.75	NPC206525
Intermediate Similarity	0.75	NPC191462
Intermediate Similarity	0.75	NPC472649
Intermediate Similarity	0.75	NPC170328
Intermediate Similarity	0.75	NPC133463
Intermediate Similarity	0.7483	NPC53781
Intermediate Similarity	0.7468	NPC273623
Intermediate Similarity	0.7467	NPC85595
Intermediate Similarity	0.7467	NPC303144
Intermediate Similarity	0.7467	NPC469611
Intermediate Similarity	0.7467	NPC27578
Intermediate Similarity	0.7467	NPC289624
Intermediate Similarity	0.7466	NPC228771
Intermediate Similarity	0.7466	NPC133407
Intermediate Similarity	0.7466	NPC266705
Intermediate Similarity	0.7466	NPC28476
Intermediate Similarity	0.7466	NPC105031
Intermediate Similarity	0.7466	NPC29008
Intermediate Similarity	0.7451	NPC71465
Intermediate Similarity	0.7451	NPC472646
Intermediate Similarity	0.7432	NPC38664
Intermediate Similarity	0.7432	NPC38017
Intermediate Similarity	0.7432	NPC277458
Intermediate Similarity	0.7432	NPC307050
Intermediate Similarity	0.7432	NPC53986
Intermediate Similarity	0.7431	NPC476633
Intermediate Similarity	0.7417	NPC211352
Intermediate Similarity	0.7405	NPC274454
Intermediate Similarity	0.7405	NPC215678
Intermediate Similarity	0.7403	NPC32630
Intermediate Similarity	0.74	NPC12875
Intermediate Similarity	0.74	NPC206224
Intermediate Similarity	0.74	NPC150011
Intermediate Similarity	0.74	NPC129784
Intermediate Similarity	0.74	NPC236014
Intermediate Similarity	0.74	NPC280653
Intermediate Similarity	0.74	NPC293203
Intermediate Similarity	0.74	NPC164804
Intermediate Similarity	0.74	NPC237424
Intermediate Similarity	0.74	NPC271945
Intermediate Similarity	0.74	NPC68205
Intermediate Similarity	0.74	NPC17343
Intermediate Similarity	0.74	NPC181497
Intermediate Similarity	0.74	NPC238168
Intermediate Similarity	0.74	NPC196765
Intermediate Similarity	0.74	NPC118114
Intermediate Similarity	0.74	NPC15543
Intermediate Similarity	0.74	NPC129106
Intermediate Similarity	0.74	NPC300875
Intermediate Similarity	0.74	NPC164574
Intermediate Similarity	0.74	NPC211413
Intermediate Similarity	0.74	NPC153019
Intermediate Similarity	0.74	NPC476166
Intermediate Similarity	0.74	NPC118683
Intermediate Similarity	0.74	NPC244888
Intermediate Similarity	0.74	NPC268917
Intermediate Similarity	0.74	NPC228369
Intermediate Similarity	0.74	NPC207892
Intermediate Similarity	0.7397	NPC228503
Intermediate Similarity	0.7397	NPC138248
Intermediate Similarity	0.7394	NPC63010
Intermediate Similarity	0.7389	NPC473108
Intermediate Similarity	0.7383	NPC246991
Intermediate Similarity	0.7379	NPC30462
Intermediate Similarity	0.7379	NPC150026
Intermediate Similarity	0.7379	NPC57199
Intermediate Similarity	0.7368	NPC198154
Intermediate Similarity	0.7368	NPC476617
Intermediate Similarity	0.7368	NPC223008
Intermediate Similarity	0.7368	NPC311256
Intermediate Similarity	0.7368	NPC476615
Intermediate Similarity	0.7368	NPC115335
Intermediate Similarity	0.7368	NPC225696
Intermediate Similarity	0.7368	NPC476616
Intermediate Similarity	0.7368	NPC97834
Intermediate Similarity	0.7368	NPC296915
Intermediate Similarity	0.7365	NPC473221
Intermediate Similarity	0.7361	NPC102639
Intermediate Similarity	0.7358	NPC112819
Intermediate Similarity	0.7358	NPC6702
Intermediate Similarity	0.7358	NPC111134
Intermediate Similarity	0.7358	NPC153182
Intermediate Similarity	0.7358	NPC174251
Intermediate Similarity	0.7358	NPC133209
Intermediate Similarity	0.7355	NPC174787
Intermediate Similarity	0.7355	NPC182509
Intermediate Similarity	0.7355	NPC252901
Intermediate Similarity	0.7355	NPC213607
Intermediate Similarity	0.7351	NPC228843
Intermediate Similarity	0.7351	NPC189482
Intermediate Similarity	0.7351	NPC13005
Intermediate Similarity	0.7347	NPC285040
Intermediate Similarity	0.7347	NPC188022
Intermediate Similarity	0.7347	NPC9067
Intermediate Similarity	0.7347	NPC278955
Intermediate Similarity	0.7347	NPC81641
Intermediate Similarity	0.7347	NPC103420
Intermediate Similarity	0.7347	NPC102540
Intermediate Similarity	0.7347	NPC105718
Intermediate Similarity	0.7347	NPC17809
Intermediate Similarity	0.7347	NPC293801
Intermediate Similarity	0.7343	NPC151197
Intermediate Similarity	0.7338	NPC266006
Intermediate Similarity	0.7333	NPC470727
Intermediate Similarity	0.7333	NPC470225
Intermediate Similarity	0.7333	NPC27187
Intermediate Similarity	0.7329	NPC261992
Intermediate Similarity	0.7325	NPC469630
Intermediate Similarity	0.732	NPC313081
Intermediate Similarity	0.7315	NPC47288
Intermediate Similarity	0.7315	NPC274717
Intermediate Similarity	0.7315	NPC471064
Intermediate Similarity	0.7315	NPC223912
Intermediate Similarity	0.7315	NPC201069
Intermediate Similarity	0.7312	NPC212142
Intermediate Similarity	0.731	NPC251259
Intermediate Similarity	0.7308	NPC265075
Intermediate Similarity	0.7305	NPC147179
Intermediate Similarity	0.7303	NPC77196
Intermediate Similarity	0.7303	NPC24913
Intermediate Similarity	0.7303	NPC177712
Intermediate Similarity	0.7303	NPC138940
Intermediate Similarity	0.7303	NPC227719
Intermediate Similarity	0.7299	NPC75440
Intermediate Similarity	0.7299	NPC201959
Intermediate Similarity	0.7297	NPC50315
Intermediate Similarity	0.7297	NPC283049
Intermediate Similarity	0.7297	NPC276212
Intermediate Similarity	0.7297	NPC26879
Intermediate Similarity	0.7297	NPC82299
Intermediate Similarity	0.7297	NPC8058
Intermediate Similarity	0.7297	NPC470724
Intermediate Similarity	0.7297	NPC230479
Intermediate Similarity	0.7296	NPC471608
Intermediate Similarity	0.729	NPC132804
Intermediate Similarity	0.729	NPC275061
Intermediate Similarity	0.729	NPC220344
Intermediate Similarity	0.729	NPC243996
Intermediate Similarity	0.729	NPC184613
Intermediate Similarity	0.7286	NPC715
Intermediate Similarity	0.7285	NPC193334
Intermediate Similarity	0.7285	NPC472590
Intermediate Similarity	0.7279	NPC134195
Intermediate Similarity	0.7279	NPC61685
Intermediate Similarity	0.7279	NPC86502
Intermediate Similarity	0.7279	NPC248557
Intermediate Similarity	0.7279	NPC197351
Intermediate Similarity	0.7279	NPC246648
Intermediate Similarity	0.7279	NPC106914
Intermediate Similarity	0.7278	NPC50250
Intermediate Similarity	0.7278	NPC471065
Intermediate Similarity	0.7278	NPC473845
Intermediate Similarity	0.7278	NPC253015
Intermediate Similarity	0.7273	NPC68292
Intermediate Similarity	0.7273	NPC234952
Intermediate Similarity	0.7273	NPC141717
Intermediate Similarity	0.7267	NPC295573
Intermediate Similarity	0.7267	NPC107862
Intermediate Similarity	0.7267	NPC177172
Intermediate Similarity	0.7267	NPC148516
Intermediate Similarity	0.7267	NPC222108
Intermediate Similarity	0.7267	NPC96719
Intermediate Similarity	0.7267	NPC470208
Intermediate Similarity	0.7267	NPC180605
Intermediate Similarity	0.7267	NPC122980

Drug Structure

NPD7041 OpenBabel08211711352D 36 39 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.7765 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 -6.9282 -1.0000 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 -4.3301 0.5000 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 2.1907 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.0353 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 -6.9282 -0.0000 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.2247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5708 -0.3282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 O 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 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 H 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 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 32 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 26 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 27 30 1 0 0 0 0 28 22 1 6 0 0 0 28 34 1 0 0 0 0 30 36 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 35 31 2 1 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	514.17
ALogP	1.9073
MLogP	3.77
XLogP	7.888
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	74.8
RO5 Violation	1