NPASS drugs

Drug Information

Drug ID:	NPD3525
Drug Name:	WY-28342
Molecular Formula:	C19H23NO
Canonical SMILES:	Cc1ccc(cc1)C(c1nc2CCCCCc2cc1C)O
Standard InCHI:	InChI=1S/C19H23NO/c1-13-8-10-15(11-9-13)19(21)18-14(2)12-16-6-4-3-5-7-17(16)20-18/h8-12,19,21H,3-7H2,1-2H3
Standard InCHIKey:	KLGYQZZTJRHYIN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3525

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	175
0.1-0.2	1050
0.2-0.3	6204
0.3-0.4	10375
0.4-0.5	9380
0.5-0.6	2683
0.6-0.7	916
0.7-0.8	104
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	0.8143	NPC278451
Intermediate Similarity	0.8092	NPC153769
Intermediate Similarity	0.8	NPC158129
Intermediate Similarity	0.7987	NPC470403
Intermediate Similarity	0.7987	NPC470404
Intermediate Similarity	0.7987	NPC470394
Intermediate Similarity	0.7947	NPC161292
Intermediate Similarity	0.7933	NPC471598
Intermediate Similarity	0.7881	NPC470395
Intermediate Similarity	0.7853	NPC203754
Intermediate Similarity	0.7853	NPC150048
Intermediate Similarity	0.7764	NPC44161
Intermediate Similarity	0.7682	NPC60553
Intermediate Similarity	0.7671	NPC256893
Intermediate Similarity	0.7667	NPC280853
Intermediate Similarity	0.7636	NPC134586
Intermediate Similarity	0.7616	NPC285016
Intermediate Similarity	0.7616	NPC245657
Intermediate Similarity	0.76	NPC471596
Intermediate Similarity	0.759	NPC211997
Intermediate Similarity	0.7574	NPC320394
Intermediate Similarity	0.756	NPC314394
Intermediate Similarity	0.7516	NPC284348
Intermediate Similarity	0.7516	NPC315214
Intermediate Similarity	0.7516	NPC47298
Intermediate Similarity	0.7515	NPC34508
Intermediate Similarity	0.75	NPC126481
Intermediate Similarity	0.75	NPC478032
Intermediate Similarity	0.7484	NPC141353
Intermediate Similarity	0.7471	NPC207851
Intermediate Similarity	0.7469	NPC32028
Intermediate Similarity	0.7469	NPC159319
Intermediate Similarity	0.7468	NPC26872
Intermediate Similarity	0.7457	NPC3715
Intermediate Similarity	0.7453	NPC322644
Intermediate Similarity	0.7389	NPC288445
Intermediate Similarity	0.7381	NPC293472
Intermediate Similarity	0.7381	NPC283152
Intermediate Similarity	0.7368	NPC471594
Intermediate Similarity	0.7362	NPC118511
Intermediate Similarity	0.7337	NPC472443
Intermediate Similarity	0.7337	NPC270009
Intermediate Similarity	0.7329	NPC26850
Intermediate Similarity	0.7325	NPC257142
Intermediate Similarity	0.731	NPC48938
Intermediate Similarity	0.7305	NPC471294
Intermediate Similarity	0.7305	NPC259545
Intermediate Similarity	0.7305	NPC313791
Intermediate Similarity	0.7305	NPC81561
Intermediate Similarity	0.7289	NPC473764
Intermediate Similarity	0.7289	NPC314940
Intermediate Similarity	0.7284	NPC84508
Intermediate Similarity	0.7251	NPC192270
Intermediate Similarity	0.7247	NPC205403
Intermediate Similarity	0.7234	NPC148140
Intermediate Similarity	0.7229	NPC154293
Intermediate Similarity	0.7209	NPC472444
Intermediate Similarity	0.7195	NPC124542
Intermediate Similarity	0.7195	NPC59779
Intermediate Similarity	0.7195	NPC471177
Intermediate Similarity	0.7195	NPC177404
Intermediate Similarity	0.7176	NPC326575
Intermediate Similarity	0.7169	NPC41717
Intermediate Similarity	0.716	NPC472586
Intermediate Similarity	0.7152	NPC102423
Intermediate Similarity	0.7152	NPC476446
Intermediate Similarity	0.7152	NPC78375
Intermediate Similarity	0.7152	NPC469813
Intermediate Similarity	0.7143	NPC252590
Intermediate Similarity	0.7135	NPC133261
Intermediate Similarity	0.7135	NPC232340
Intermediate Similarity	0.7126	NPC476319
Intermediate Similarity	0.7126	NPC42591
Intermediate Similarity	0.7118	NPC194724
Intermediate Similarity	0.711	NPC19679
Intermediate Similarity	0.7108	NPC471178
Intermediate Similarity	0.7099	NPC471458
Intermediate Similarity	0.7099	NPC470507
Intermediate Similarity	0.7099	NPC63562
Intermediate Similarity	0.7093	NPC198339
Intermediate Similarity	0.7059	NPC312872
Intermediate Similarity	0.7059	NPC329688
Intermediate Similarity	0.7059	NPC189812
Intermediate Similarity	0.7048	NPC473057
Intermediate Similarity	0.7047	NPC165370
Intermediate Similarity	0.7047	NPC471313
Intermediate Similarity	0.7047	NPC471311
Intermediate Similarity	0.7035	NPC472168
Intermediate Similarity	0.7034	NPC215519
Intermediate Similarity	0.7033	NPC32200
Intermediate Similarity	0.7029	NPC62510
Intermediate Similarity	0.7027	NPC164374
Intermediate Similarity	0.7027	NPC137929
Intermediate Similarity	0.7025	NPC242556
Intermediate Similarity	0.7024	NPC317430
Intermediate Similarity	0.7018	NPC472122
Intermediate Similarity	0.7018	NPC288943
Intermediate Similarity	0.7018	NPC84347
Intermediate Similarity	0.7018	NPC24594
Intermediate Similarity	0.7014	NPC54102
Intermediate Similarity	0.7014	NPC162689
Intermediate Similarity	0.7013	NPC328029
Intermediate Similarity	0.7012	NPC132680
Intermediate Similarity	0.7012	NPC269919
Intermediate Similarity	0.7011	NPC133306
Intermediate Similarity	0.7006	NPC470508
Intermediate Similarity	0.7	NPC97525
Remote Similarity	0.6994	NPC207726
Remote Similarity	0.6989	NPC90415
Remote Similarity	0.6989	NPC314573
Remote Similarity	0.6983	NPC114335
Remote Similarity	0.6983	NPC280964
Remote Similarity	0.6983	NPC141915
Remote Similarity	0.6977	NPC151939
Remote Similarity	0.6971	NPC62069
Remote Similarity	0.6964	NPC108469
Remote Similarity	0.6959	NPC122718
Remote Similarity	0.6957	NPC37548
Remote Similarity	0.6957	NPC187951
Remote Similarity	0.6951	NPC285469
Remote Similarity	0.6946	NPC311276
Remote Similarity	0.6946	NPC476118
Remote Similarity	0.6944	NPC79293
Remote Similarity	0.6944	NPC279401
Remote Similarity	0.6935	NPC165349
Remote Similarity	0.6935	NPC118832
Remote Similarity	0.6935	NPC47059
Remote Similarity	0.6935	NPC329708
Remote Similarity	0.6935	NPC264166
Remote Similarity	0.6935	NPC274291
Remote Similarity	0.6933	NPC212125
Remote Similarity	0.6928	NPC322976
Remote Similarity	0.6928	NPC324203
Remote Similarity	0.6928	NPC473320
Remote Similarity	0.6928	NPC63338
Remote Similarity	0.6928	NPC131718
Remote Similarity	0.6918	NPC471323
Remote Similarity	0.691	NPC128751
Remote Similarity	0.691	NPC46413
Remote Similarity	0.6909	NPC129721
Remote Similarity	0.6909	NPC116573
Remote Similarity	0.6901	NPC472123
Remote Similarity	0.6901	NPC191310
Remote Similarity	0.6897	NPC472105
Remote Similarity	0.6897	NPC187827
Remote Similarity	0.6882	NPC165599
Remote Similarity	0.6882	NPC317572
Remote Similarity	0.6879	NPC85443
Remote Similarity	0.6875	NPC284678
Remote Similarity	0.6875	NPC190007
Remote Similarity	0.6872	NPC95783
Remote Similarity	0.6872	NPC106833
Remote Similarity	0.6872	NPC469497
Remote Similarity	0.6867	NPC67056
Remote Similarity	0.6864	NPC98187
Remote Similarity	0.6863	NPC324611
Remote Similarity	0.6854	NPC66083
Remote Similarity	0.6852	NPC124005
Remote Similarity	0.6851	NPC230403
Remote Similarity	0.6848	NPC469785
Remote Similarity	0.6845	NPC263439
Remote Similarity	0.6845	NPC470505
Remote Similarity	0.6845	NPC40779
Remote Similarity	0.6845	NPC97367
Remote Similarity	0.6845	NPC470500
Remote Similarity	0.6842	NPC476686
Remote Similarity	0.6842	NPC476688
Remote Similarity	0.6842	NPC105758
Remote Similarity	0.6839	NPC72980
Remote Similarity	0.6839	NPC88363
Remote Similarity	0.6836	NPC94943
Remote Similarity	0.6832	NPC129042
Remote Similarity	0.6832	NPC220523
Remote Similarity	0.6831	NPC474188
Remote Similarity	0.6825	NPC61637
Remote Similarity	0.6824	NPC278874
Remote Similarity	0.6824	NPC201700
Remote Similarity	0.6824	NPC470894
Remote Similarity	0.6821	NPC56618
Remote Similarity	0.6821	NPC121903
Remote Similarity	0.6818	NPC184437
Remote Similarity	0.6818	NPC472109
Remote Similarity	0.6818	NPC472108
Remote Similarity	0.6818	NPC243058
Remote Similarity	0.6818	NPC472110
Remote Similarity	0.6818	NPC139291
Remote Similarity	0.6816	NPC183805
Remote Similarity	0.6811	NPC249040
Remote Similarity	0.6807	NPC469762
Remote Similarity	0.6802	NPC474409
Remote Similarity	0.68	NPC15840
Remote Similarity	0.68	NPC300688
Remote Similarity	0.6798	NPC194040
Remote Similarity	0.6793	NPC102008
Remote Similarity	0.6793	NPC212213
Remote Similarity	0.6791	NPC477135
Remote Similarity	0.6789	NPC469589
Remote Similarity	0.6788	NPC38736
Remote Similarity	0.6786	NPC71079
Remote Similarity	0.6786	NPC16667

Drug Structure

NPD3525 OpenBabel08211703112D 22 24 0 0 1 0 0 0 0 0999 V2000 5.1962 2.0000 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 -3.0567 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1235 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 3.4641 2.0000 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 2.5981 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 4.3301 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 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 -0.8660 0.5000 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 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.18
ALogP	0.2273
MLogP	3.33
XLogP	5.91
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	33.12
RO5 Violation	1