NPASS drugs

Drug Information

Drug ID:	NPD6747
Drug Name:	Am-211
Molecular Formula:	C27H27F3N2O4
Canonical SMILES:	CCN(C(=NCc1ccccc1)O)Cc1cc(ccc1c1cc(ccc1OC)CC(=O)O)C(F)(F)F
Standard InCHI:	InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)
Standard InCHIKey:	OPXIRFWNLBDKQB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6747

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	161
0.1-0.2	964
0.2-0.3	2833
0.3-0.4	8809
0.4-0.5	3653
0.5-0.6	10982
0.6-0.7	3354
0.7-0.8	134
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	0.7602	NPC221864
Intermediate Similarity	0.7558	NPC230956
Intermediate Similarity	0.7558	NPC235143
Intermediate Similarity	0.7558	NPC205255
Intermediate Similarity	0.7558	NPC119649
Intermediate Similarity	0.7558	NPC271388
Intermediate Similarity	0.7514	NPC80759
Intermediate Similarity	0.7514	NPC79402
Intermediate Similarity	0.7514	NPC60186
Intermediate Similarity	0.7442	NPC79328
Intermediate Similarity	0.7427	NPC123323
Intermediate Similarity	0.7378	NPC470925
Intermediate Similarity	0.7337	NPC219162
Intermediate Similarity	0.7337	NPC92541
Intermediate Similarity	0.733	NPC209377
Intermediate Similarity	0.7326	NPC244112
Intermediate Similarity	0.731	NPC26601
Intermediate Similarity	0.7308	NPC99723
Intermediate Similarity	0.7308	NPC111088
Intermediate Similarity	0.7305	NPC145304
Intermediate Similarity	0.7288	NPC195392
Intermediate Similarity	0.7288	NPC223077
Intermediate Similarity	0.7288	NPC193853
Intermediate Similarity	0.7288	NPC56887
Intermediate Similarity	0.7283	NPC29647
Intermediate Similarity	0.7283	NPC186063
Intermediate Similarity	0.7278	NPC130941
Intermediate Similarity	0.7273	NPC233650
Intermediate Similarity	0.7257	NPC27410
Intermediate Similarity	0.7257	NPC166014
Intermediate Similarity	0.7251	NPC81733
Intermediate Similarity	0.7251	NPC326316
Intermediate Similarity	0.7235	NPC211296
Intermediate Similarity	0.7232	NPC134858
Intermediate Similarity	0.7219	NPC253883
Intermediate Similarity	0.7219	NPC90844
Intermediate Similarity	0.7219	NPC144863
Intermediate Similarity	0.7219	NPC476151
Intermediate Similarity	0.7219	NPC95075
Intermediate Similarity	0.7216	NPC153631
Intermediate Similarity	0.72	NPC7393
Intermediate Similarity	0.7198	NPC241704
Intermediate Similarity	0.7178	NPC213122
Intermediate Similarity	0.7175	NPC324144
Intermediate Similarity	0.7175	NPC1229
Intermediate Similarity	0.7173	NPC17677
Intermediate Similarity	0.716	NPC266425
Intermediate Similarity	0.7151	NPC150879
Intermediate Similarity	0.7151	NPC52475
Intermediate Similarity	0.7151	NPC117188
Intermediate Similarity	0.7151	NPC205421
Intermediate Similarity	0.7151	NPC306555
Intermediate Similarity	0.7151	NPC298979
Intermediate Similarity	0.7151	NPC81218
Intermediate Similarity	0.7151	NPC158376
Intermediate Similarity	0.7151	NPC474931
Intermediate Similarity	0.7151	NPC12053
Intermediate Similarity	0.7151	NPC210140
Intermediate Similarity	0.7151	NPC145832
Intermediate Similarity	0.7143	NPC476572
Intermediate Similarity	0.7135	NPC96603
Intermediate Similarity	0.7135	NPC306843
Intermediate Similarity	0.7135	NPC78222
Intermediate Similarity	0.7135	NPC477563
Intermediate Similarity	0.7135	NPC477565
Intermediate Similarity	0.7135	NPC196447
Intermediate Similarity	0.7135	NPC212794
Intermediate Similarity	0.7135	NPC136508
Intermediate Similarity	0.7135	NPC13504
Intermediate Similarity	0.7135	NPC103379
Intermediate Similarity	0.7135	NPC253043
Intermediate Similarity	0.7127	NPC227683
Intermediate Similarity	0.7126	NPC99659
Intermediate Similarity	0.7126	NPC325871
Intermediate Similarity	0.712	NPC32154
Intermediate Similarity	0.711	NPC18614
Intermediate Similarity	0.7101	NPC185838
Intermediate Similarity	0.7091	NPC471316
Intermediate Similarity	0.709	NPC226708
Intermediate Similarity	0.7076	NPC428
Intermediate Similarity	0.7076	NPC24233
Intermediate Similarity	0.7076	NPC147390
Intermediate Similarity	0.7076	NPC476571
Intermediate Similarity	0.7076	NPC470019
Intermediate Similarity	0.7076	NPC246587
Intermediate Similarity	0.7076	NPC135538
Intermediate Similarity	0.7066	NPC328750
Intermediate Similarity	0.7066	NPC188163
Intermediate Similarity	0.7066	NPC213206
Intermediate Similarity	0.7066	NPC474915
Intermediate Similarity	0.7065	NPC477560
Intermediate Similarity	0.7062	NPC232924
Intermediate Similarity	0.7062	NPC160298
Intermediate Similarity	0.7062	NPC306902
Intermediate Similarity	0.7062	NPC266753
Intermediate Similarity	0.7062	NPC477559
Intermediate Similarity	0.7039	NPC169743
Intermediate Similarity	0.7033	NPC303581
Intermediate Similarity	0.7033	NPC67978
Intermediate Similarity	0.7029	NPC469817
Intermediate Similarity	0.7029	NPC184026
Intermediate Similarity	0.7029	NPC207757
Intermediate Similarity	0.7029	NPC110416
Intermediate Similarity	0.7029	NPC5238
Intermediate Similarity	0.7029	NPC204828
Intermediate Similarity	0.7029	NPC189266
Intermediate Similarity	0.7029	NPC39701
Intermediate Similarity	0.7029	NPC295691
Intermediate Similarity	0.7029	NPC172765
Intermediate Similarity	0.7029	NPC249797
Intermediate Similarity	0.7029	NPC276588
Intermediate Similarity	0.7029	NPC127674
Intermediate Similarity	0.7029	NPC2413
Intermediate Similarity	0.7029	NPC54379
Intermediate Similarity	0.7029	NPC278799
Intermediate Similarity	0.7029	NPC193949
Intermediate Similarity	0.7029	NPC76079
Intermediate Similarity	0.7027	NPC220961
Intermediate Similarity	0.7018	NPC16107
Intermediate Similarity	0.7018	NPC179825
Intermediate Similarity	0.7018	NPC476144
Intermediate Similarity	0.7018	NPC321505
Intermediate Similarity	0.7018	NPC191376
Intermediate Similarity	0.7018	NPC51957
Intermediate Similarity	0.7018	NPC210437
Intermediate Similarity	0.7018	NPC106295
Intermediate Similarity	0.7017	NPC241055
Intermediate Similarity	0.7006	NPC314682
Intermediate Similarity	0.7	NPC476432
Intermediate Similarity	0.7	NPC476353
Intermediate Similarity	0.7	NPC35627
Intermediate Similarity	0.7	NPC476573
Intermediate Similarity	0.7	NPC24264
Intermediate Similarity	0.7	NPC81247
Remote Similarity	0.6995	NPC23080
Remote Similarity	0.6995	NPC193906
Remote Similarity	0.6994	NPC470392
Remote Similarity	0.6994	NPC478189
Remote Similarity	0.6989	NPC203784
Remote Similarity	0.6989	NPC126519
Remote Similarity	0.6989	NPC230276
Remote Similarity	0.6989	NPC170503
Remote Similarity	0.6987	NPC321133
Remote Similarity	0.6984	NPC166979
Remote Similarity	0.6984	NPC283207
Remote Similarity	0.6977	NPC7467
Remote Similarity	0.6974	NPC471489
Remote Similarity	0.6973	NPC114364
Remote Similarity	0.6973	NPC320223
Remote Similarity	0.6961	NPC247389
Remote Similarity	0.6959	NPC260152
Remote Similarity	0.6957	NPC229166
Remote Similarity	0.6957	NPC308267
Remote Similarity	0.6957	NPC428300
Remote Similarity	0.6957	NPC199465
Remote Similarity	0.6957	NPC128560
Remote Similarity	0.6952	NPC116284
Remote Similarity	0.6949	NPC206736
Remote Similarity	0.6949	NPC195766
Remote Similarity	0.6944	NPC302527
Remote Similarity	0.6944	NPC167546
Remote Similarity	0.6944	NPC16805
Remote Similarity	0.6944	NPC225774
Remote Similarity	0.694	NPC239775
Remote Similarity	0.6935	NPC40496
Remote Similarity	0.6935	NPC119068
Remote Similarity	0.6935	NPC27887
Remote Similarity	0.6927	NPC469816
Remote Similarity	0.6927	NPC469815
Remote Similarity	0.6919	NPC222524
Remote Similarity	0.6914	NPC471321
Remote Similarity	0.6914	NPC471306
Remote Similarity	0.6914	NPC114124
Remote Similarity	0.6906	NPC219341
Remote Similarity	0.6902	NPC66341
Remote Similarity	0.6902	NPC477020
Remote Similarity	0.6902	NPC192135
Remote Similarity	0.69	NPC46990
Remote Similarity	0.6898	NPC257269
Remote Similarity	0.6897	NPC265473
Remote Similarity	0.6897	NPC276665
Remote Similarity	0.6897	NPC88249
Remote Similarity	0.6897	NPC192768
Remote Similarity	0.6897	NPC220858
Remote Similarity	0.6897	NPC97221
Remote Similarity	0.6897	NPC151895
Remote Similarity	0.6895	NPC474059
Remote Similarity	0.689	NPC244866
Remote Similarity	0.689	NPC258073
Remote Similarity	0.6885	NPC26240
Remote Similarity	0.6885	NPC69712
Remote Similarity	0.6885	NPC118274
Remote Similarity	0.6885	NPC477562
Remote Similarity	0.6885	NPC168753
Remote Similarity	0.6882	NPC327005
Remote Similarity	0.6882	NPC476567
Remote Similarity	0.6882	NPC128019
Remote Similarity	0.6882	NPC136860
Remote Similarity	0.6879	NPC39361
Remote Similarity	0.6879	NPC475959

Drug Structure

NPD6747 OpenBabel08211710072D 38 40 0 0 0 0 0 0 0 0999 V2000 4.3301 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 3.4641 3.0000 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 6.9282 2.0000 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 6.0622 1.5000 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 -0.8660 1.5000 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 -1.0000 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 1.5000 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 3.4641 -0.0000 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 2.5981 1.5000 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 0.0000 2.0000 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 3.4641 -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 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 3.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 36 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 24 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 36 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 31 2 3 0 0 0 26 32 1 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014509
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44158492
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.19
ALogP	0.9185
MLogP	3.44
XLogP	8.273
HDA	5
HBD	2
Rotatable Bonds	18
TPSA	82.36
RO5 Violation	2