NPASS drugs

Drug Information

Drug ID:	NPD6257
Drug Name:
Molecular Formula:	C25H27NO2
Canonical SMILES:	COc1ccc(cc1OC1CCCC1)[C@@H](c1ccccc1)Cc1ccncc1
Standard InCHI:	InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3/t23-/m1/s1
Standard InCHIKey:	UTUUPXBCDMQYRR-HSZRJFAPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6257

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	358
0.1-0.2	1492
0.2-0.3	8027
0.3-0.4	4503
0.4-0.5	8498
0.5-0.6	6219
0.6-0.7	1600
0.7-0.8	167
0.8-0.85	23
0.85-0.9	3
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
High Similarity	0.8876	NPC195268
High Similarity	0.8876	NPC133140
High Similarity	0.8541	NPC477019
Intermediate Similarity	0.8486	NPC4071
Intermediate Similarity	0.8486	NPC476578
Intermediate Similarity	0.8486	NPC476582
Intermediate Similarity	0.8429	NPC290689
Intermediate Similarity	0.84	NPC312872
Intermediate Similarity	0.836	NPC16452
Intermediate Similarity	0.836	NPC476581
Intermediate Similarity	0.836	NPC36229
Intermediate Similarity	0.8342	NPC234197
Intermediate Similarity	0.8272	NPC313189
Intermediate Similarity	0.8201	NPC31930
Intermediate Similarity	0.8154	NPC202768
Intermediate Similarity	0.8154	NPC251160
Intermediate Similarity	0.8154	NPC53069
Intermediate Similarity	0.8154	NPC296482
Intermediate Similarity	0.8087	NPC204385
Intermediate Similarity	0.8083	NPC135549
Intermediate Similarity	0.8066	NPC206201
Intermediate Similarity	0.8061	NPC202605
Intermediate Similarity	0.8061	NPC112206
Intermediate Similarity	0.804	NPC473822
Intermediate Similarity	0.8032	NPC473053
Intermediate Similarity	0.802	NPC236668
Intermediate Similarity	0.798	NPC146976
Intermediate Similarity	0.797	NPC171409
Intermediate Similarity	0.797	NPC96405
Intermediate Similarity	0.7967	NPC470474
Intermediate Similarity	0.7947	NPC127085
Intermediate Similarity	0.7926	NPC289786
Intermediate Similarity	0.7871	NPC174049
Intermediate Similarity	0.7868	NPC188420
Intermediate Similarity	0.7839	NPC149471
Intermediate Similarity	0.7839	NPC271215
Intermediate Similarity	0.7839	NPC266931
Intermediate Similarity	0.7812	NPC287437
Intermediate Similarity	0.7714	NPC255800
Intermediate Similarity	0.7714	NPC96584
Intermediate Similarity	0.7711	NPC235076
Intermediate Similarity	0.7707	NPC122463
Intermediate Similarity	0.7704	NPC165349
Intermediate Similarity	0.7704	NPC264166
Intermediate Similarity	0.7704	NPC329708
Intermediate Similarity	0.7704	NPC47059
Intermediate Similarity	0.7704	NPC274291
Intermediate Similarity	0.7704	NPC118832
Intermediate Similarity	0.7703	NPC201508
Intermediate Similarity	0.7685	NPC100079
Intermediate Similarity	0.7685	NPC23614
Intermediate Similarity	0.7665	NPC323345
Intermediate Similarity	0.7665	NPC470164
Intermediate Similarity	0.7621	NPC210434
Intermediate Similarity	0.7614	NPC210256
Intermediate Similarity	0.7614	NPC285558
Intermediate Similarity	0.7598	NPC204446
Intermediate Similarity	0.7574	NPC162530
Intermediate Similarity	0.7571	NPC26850
Intermediate Similarity	0.7561	NPC46451
Intermediate Similarity	0.7542	NPC177404
Intermediate Similarity	0.7512	NPC470020
Intermediate Similarity	0.7488	NPC24019
Intermediate Similarity	0.7487	NPC76748
Intermediate Similarity	0.7477	NPC295228
Intermediate Similarity	0.7475	NPC475774
Intermediate Similarity	0.7463	NPC473513
Intermediate Similarity	0.7461	NPC307963
Intermediate Similarity	0.7452	NPC118121
Intermediate Similarity	0.7448	NPC92111
Intermediate Similarity	0.7438	NPC316981
Intermediate Similarity	0.7436	NPC224928
Intermediate Similarity	0.7435	NPC296527
Intermediate Similarity	0.7427	NPC173080
Intermediate Similarity	0.7418	NPC471004
Intermediate Similarity	0.7411	NPC176538
Intermediate Similarity	0.7406	NPC278525
Intermediate Similarity	0.7403	NPC473057
Intermediate Similarity	0.7401	NPC26872
Intermediate Similarity	0.7389	NPC208284
Intermediate Similarity	0.7385	NPC251090
Intermediate Similarity	0.7383	NPC22481
Intermediate Similarity	0.7374	NPC232727
Intermediate Similarity	0.7363	NPC471178
Intermediate Similarity	0.7348	NPC59779
Intermediate Similarity	0.7348	NPC124542
Intermediate Similarity	0.7348	NPC471177
Intermediate Similarity	0.7347	NPC267928
Intermediate Similarity	0.734	NPC167860
Intermediate Similarity	0.734	NPC123976
Intermediate Similarity	0.7339	NPC119134
Intermediate Similarity	0.7327	NPC82548
Intermediate Similarity	0.7315	NPC108342
Intermediate Similarity	0.7313	NPC472111
Intermediate Similarity	0.7306	NPC3715
Intermediate Similarity	0.73	NPC245816
Intermediate Similarity	0.73	NPC476138
Intermediate Similarity	0.7291	NPC174758
Intermediate Similarity	0.7287	NPC472168
Intermediate Similarity	0.7286	NPC280272
Intermediate Similarity	0.7281	NPC182907
Intermediate Similarity	0.7281	NPC189903
Intermediate Similarity	0.7277	NPC476997
Intermediate Similarity	0.7277	NPC246381
Intermediate Similarity	0.7269	NPC253675
Intermediate Similarity	0.7269	NPC90875
Intermediate Similarity	0.7268	NPC469390
Intermediate Similarity	0.7256	NPC233334
Intermediate Similarity	0.7248	NPC166722
Intermediate Similarity	0.7243	NPC469792
Intermediate Similarity	0.7243	NPC476998
Intermediate Similarity	0.7243	NPC476996
Intermediate Similarity	0.7234	NPC283152
Intermediate Similarity	0.7233	NPC476287
Intermediate Similarity	0.7231	NPC114335
Intermediate Similarity	0.7231	NPC280964
Intermediate Similarity	0.7231	NPC141915
Intermediate Similarity	0.7228	NPC108469
Intermediate Similarity	0.7213	NPC118511
Intermediate Similarity	0.7209	NPC476999
Intermediate Similarity	0.7207	NPC476568
Intermediate Similarity	0.7196	NPC476994
Intermediate Similarity	0.719	NPC54066
Intermediate Similarity	0.7184	NPC26679
Intermediate Similarity	0.7178	NPC289086
Intermediate Similarity	0.7164	NPC135887
Intermediate Similarity	0.7164	NPC199277
Intermediate Similarity	0.7163	NPC170114
Intermediate Similarity	0.7151	NPC476518
Intermediate Similarity	0.715	NPC315957
Intermediate Similarity	0.715	NPC329747
Intermediate Similarity	0.715	NPC11017
Intermediate Similarity	0.715	NPC470279
Intermediate Similarity	0.715	NPC19872
Intermediate Similarity	0.7143	NPC193267
Intermediate Similarity	0.7143	NPC99666
Intermediate Similarity	0.7143	NPC213530
Intermediate Similarity	0.7136	NPC72211
Intermediate Similarity	0.7129	NPC162484
Intermediate Similarity	0.7122	NPC469589
Intermediate Similarity	0.712	NPC97367
Intermediate Similarity	0.7115	NPC470549
Intermediate Similarity	0.7113	NPC66083
Intermediate Similarity	0.7112	NPC14651
Intermediate Similarity	0.7112	NPC121658
Intermediate Similarity	0.7108	NPC193238
Intermediate Similarity	0.7107	NPC329541
Intermediate Similarity	0.7107	NPC279401
Intermediate Similarity	0.7107	NPC79293
Intermediate Similarity	0.7104	NPC210296
Intermediate Similarity	0.7102	NPC471323
Intermediate Similarity	0.7098	NPC20249
Intermediate Similarity	0.7087	NPC11464
Intermediate Similarity	0.7087	NPC219664
Intermediate Similarity	0.7085	NPC148896
Intermediate Similarity	0.7085	NPC471013
Intermediate Similarity	0.7085	NPC180668
Intermediate Similarity	0.7085	NPC124313
Intermediate Similarity	0.7081	NPC24954
Intermediate Similarity	0.7081	NPC274982
Intermediate Similarity	0.7073	NPC287208
Intermediate Similarity	0.7073	NPC470931
Intermediate Similarity	0.7072	NPC84164
Intermediate Similarity	0.7072	NPC207283
Intermediate Similarity	0.7068	NPC222592
Intermediate Similarity	0.7068	NPC168486
Intermediate Similarity	0.7068	NPC271792
Intermediate Similarity	0.7065	NPC329793
Intermediate Similarity	0.7062	NPC308906
Intermediate Similarity	0.7062	NPC61350
Intermediate Similarity	0.7054	NPC475533
Intermediate Similarity	0.7044	NPC223427
Intermediate Similarity	0.704	NPC15406
Intermediate Similarity	0.7039	NPC174672
Intermediate Similarity	0.7039	NPC185782
Intermediate Similarity	0.7035	NPC10904
Intermediate Similarity	0.7035	NPC70259
Intermediate Similarity	0.703	NPC476044
Intermediate Similarity	0.703	NPC267423
Intermediate Similarity	0.7027	NPC99891
Intermediate Similarity	0.7027	NPC217554
Intermediate Similarity	0.7023	NPC470018
Intermediate Similarity	0.7022	NPC324619
Intermediate Similarity	0.7022	NPC475315
Intermediate Similarity	0.702	NPC103230
Intermediate Similarity	0.7019	NPC264176
Intermediate Similarity	0.7019	NPC472098
Intermediate Similarity	0.7019	NPC203168
Intermediate Similarity	0.7018	NPC469554
Intermediate Similarity	0.701	NPC470500
Intermediate Similarity	0.7009	NPC284141
Intermediate Similarity	0.7	NPC288943
Intermediate Similarity	0.7	NPC288349
Remote Similarity	0.6995	NPC310118
Remote Similarity	0.6995	NPC176127
Remote Similarity	0.6991	NPC74575
Remote Similarity	0.6991	NPC110151
Remote Similarity	0.6991	NPC270515
Remote Similarity	0.699	NPC63041
Remote Similarity	0.699	NPC476465

Drug Structure

NPD6257 OpenBabel08211709092D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 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 -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 -4.3301 -2.5000 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 -3.0000 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 -2.5000 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 -1.5000 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 -2.5000 0.0000 C 0 0 2 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 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 28 1 0 0 0 0 23 17 1 1 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003665
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127928
ChEBI
CAS Number

Drug Properties

Molecular Weight	373.20
ALogP	-1.218
MLogP	3.88
XLogP	8.288
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	31.35
RO5 Violation	1