NPASS drugs

Drug Information

Drug ID:	NPD6320
Drug Name:	Methylrosaniline
Molecular Formula:	C25H31N3O
Canonical SMILES:	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O)C
Standard InCHI:	InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3
Standard InCHIKey:	QFVDKARCPMTZCS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6320

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	163
0.1-0.2	1075
0.2-0.3	5122
0.3-0.4	8911
0.4-0.5	10818
0.5-0.6	4159
0.6-0.7	619
0.7-0.8	23
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	0.7664	NPC184437
Intermediate Similarity	0.7574	NPC314098
Intermediate Similarity	0.7394	NPC472243
Intermediate Similarity	0.7299	NPC197680
Intermediate Similarity	0.7299	NPC259098
Intermediate Similarity	0.7172	NPC472241
Intermediate Similarity	0.7154	NPC291610
Intermediate Similarity	0.7143	NPC226143
Intermediate Similarity	0.7143	NPC476689
Intermediate Similarity	0.7143	NPC476687
Intermediate Similarity	0.7143	NPC476685
Intermediate Similarity	0.7097	NPC476231
Intermediate Similarity	0.7097	NPC85651
Intermediate Similarity	0.708	NPC325013
Intermediate Similarity	0.707	NPC472114
Intermediate Similarity	0.707	NPC472115
Intermediate Similarity	0.7067	NPC144691
Intermediate Similarity	0.7045	NPC147957
Intermediate Similarity	0.7031	NPC292758
Intermediate Similarity	0.7031	NPC65855
Intermediate Similarity	0.7027	NPC472242
Intermediate Similarity	0.7013	NPC469428
Intermediate Similarity	0.7007	NPC308197
Remote Similarity	0.698	NPC264589
Remote Similarity	0.6968	NPC471122
Remote Similarity	0.6957	NPC470343
Remote Similarity	0.6957	NPC472244
Remote Similarity	0.695	NPC231382
Remote Similarity	0.6933	NPC254798
Remote Similarity	0.6929	NPC150863
Remote Similarity	0.6918	NPC33507
Remote Similarity	0.6906	NPC250476
Remote Similarity	0.6894	NPC205652
Remote Similarity	0.6894	NPC477185
Remote Similarity	0.6887	NPC242000
Remote Similarity	0.6886	NPC276674
Remote Similarity	0.6886	NPC33902
Remote Similarity	0.6879	NPC472245
Remote Similarity	0.6879	NPC280807
Remote Similarity	0.6879	NPC314431
Remote Similarity	0.6875	NPC37584
Remote Similarity	0.6875	NPC434
Remote Similarity	0.6871	NPC477187
Remote Similarity	0.6857	NPC476950
Remote Similarity	0.6842	NPC318086
Remote Similarity	0.6835	NPC313757
Remote Similarity	0.6835	NPC204867
Remote Similarity	0.6803	NPC242933
Remote Similarity	0.6803	NPC243162
Remote Similarity	0.68	NPC228400
Remote Similarity	0.68	NPC214200
Remote Similarity	0.6792	NPC471124
Remote Similarity	0.6768	NPC285941
Remote Similarity	0.6767	NPC470550
Remote Similarity	0.6761	NPC226662
Remote Similarity	0.6752	NPC36495
Remote Similarity	0.675	NPC278887
Remote Similarity	0.6728	NPC158129
Remote Similarity	0.6714	NPC205946
Remote Similarity	0.6707	NPC471743
Remote Similarity	0.6707	NPC470317
Remote Similarity	0.6706	NPC320088
Remote Similarity	0.6692	NPC187036
Remote Similarity	0.669	NPC253476
Remote Similarity	0.6689	NPC315051
Remote Similarity	0.6687	NPC471294
Remote Similarity	0.6687	NPC307640
Remote Similarity	0.6667	NPC469915
Remote Similarity	0.6667	NPC273830
Remote Similarity	0.6667	NPC199737
Remote Similarity	0.6646	NPC291359
Remote Similarity	0.6646	NPC98187
Remote Similarity	0.6645	NPC472100
Remote Similarity	0.6623	NPC311330
Remote Similarity	0.6619	NPC109151
Remote Similarity	0.6618	NPC192209
Remote Similarity	0.6615	NPC79618
Remote Similarity	0.6612	NPC191444
Remote Similarity	0.6606	NPC129624
Remote Similarity	0.6601	NPC212799
Remote Similarity	0.66	NPC470090
Remote Similarity	0.6599	NPC159589
Remote Similarity	0.6593	NPC222982
Remote Similarity	0.6585	NPC259545
Remote Similarity	0.6584	NPC471178
Remote Similarity	0.6581	NPC475763
Remote Similarity	0.657	NPC474904
Remote Similarity	0.6562	NPC472117
Remote Similarity	0.6562	NPC178681
Remote Similarity	0.6562	NPC133470
Remote Similarity	0.6562	NPC289776
Remote Similarity	0.6562	NPC191863
Remote Similarity	0.6548	NPC190461
Remote Similarity	0.6547	NPC257490
Remote Similarity	0.6545	NPC470548
Remote Similarity	0.6538	NPC184161
Remote Similarity	0.6536	NPC478039
Remote Similarity	0.6529	NPC176858
Remote Similarity	0.6527	NPC474041
Remote Similarity	0.6524	NPC318183
Remote Similarity	0.6522	NPC159319
Remote Similarity	0.6519	NPC477156
Remote Similarity	0.6519	NPC141353
Remote Similarity	0.6519	NPC477157
Remote Similarity	0.6517	NPC25897
Remote Similarity	0.6513	NPC472103
Remote Similarity	0.6512	NPC477186
Remote Similarity	0.6506	NPC56618
Remote Similarity	0.6506	NPC475607
Remote Similarity	0.6506	NPC134586
Remote Similarity	0.6503	NPC473484
Remote Similarity	0.65	NPC27904
Remote Similarity	0.6496	NPC313449
Remote Similarity	0.6483	NPC89769
Remote Similarity	0.6483	NPC126859
Remote Similarity	0.6483	NPC259665
Remote Similarity	0.6481	NPC70172
Remote Similarity	0.6481	NPC24954
Remote Similarity	0.6479	NPC474926
Remote Similarity	0.6475	NPC150323
Remote Similarity	0.6474	NPC313293
Remote Similarity	0.6471	NPC288232
Remote Similarity	0.6471	NPC470824
Remote Similarity	0.6471	NPC190007
Remote Similarity	0.6471	NPC116519
Remote Similarity	0.6467	NPC219233
Remote Similarity	0.6467	NPC474081
Remote Similarity	0.6467	NPC211468
Remote Similarity	0.6467	NPC170170
Remote Similarity	0.6467	NPC211997
Remote Similarity	0.6467	NPC204156
Remote Similarity	0.6463	NPC257354
Remote Similarity	0.6462	NPC211551
Remote Similarity	0.646	NPC471177
Remote Similarity	0.646	NPC315498
Remote Similarity	0.646	NPC59779
Remote Similarity	0.646	NPC124542
Remote Similarity	0.646	NPC230942
Remote Similarity	0.6458	NPC268763
Remote Similarity	0.6458	NPC8305
Remote Similarity	0.6458	NPC101372
Remote Similarity	0.6458	NPC66177
Remote Similarity	0.6447	NPC60553
Remote Similarity	0.6446	NPC475097
Remote Similarity	0.6446	NPC475594
Remote Similarity	0.6444	NPC296163
Remote Similarity	0.6443	NPC287358
Remote Similarity	0.6443	NPC166667
Remote Similarity	0.6442	NPC19555
Remote Similarity	0.6433	NPC249405
Remote Similarity	0.6433	NPC94943
Remote Similarity	0.6429	NPC232340
Remote Similarity	0.6429	NPC475915
Remote Similarity	0.6429	NPC33168
Remote Similarity	0.6429	NPC88363
Remote Similarity	0.6429	NPC321211
Remote Similarity	0.6429	NPC185838
Remote Similarity	0.6424	NPC22082
Remote Similarity	0.6424	NPC314113
Remote Similarity	0.6424	NPC323123
Remote Similarity	0.6424	NPC186284
Remote Similarity	0.6424	NPC474814
Remote Similarity	0.6424	NPC112336
Remote Similarity	0.642	NPC32028
Remote Similarity	0.642	NPC476118
Remote Similarity	0.6415	NPC10730
Remote Similarity	0.6415	NPC29285
Remote Similarity	0.6415	NPC10875
Remote Similarity	0.6414	NPC124802
Remote Similarity	0.6412	NPC133306
Remote Similarity	0.641	NPC133050
Remote Similarity	0.641	NPC288445
Remote Similarity	0.6408	NPC307020
Remote Similarity	0.6407	NPC203754
Remote Similarity	0.6407	NPC150048
Remote Similarity	0.6406	NPC289381
Remote Similarity	0.6406	NPC155847
Remote Similarity	0.6405	NPC314186
Remote Similarity	0.6403	NPC291962
Remote Similarity	0.6403	NPC177684
Remote Similarity	0.64	NPC79213
Remote Similarity	0.6398	NPC474058
Remote Similarity	0.6391	NPC298320
Remote Similarity	0.6387	NPC95429
Remote Similarity	0.6385	NPC147000
Remote Similarity	0.6385	NPC304761
Remote Similarity	0.6385	NPC226778
Remote Similarity	0.6385	NPC150254
Remote Similarity	0.6382	NPC470925
Remote Similarity	0.6379	NPC5630
Remote Similarity	0.6375	NPC61013
Remote Similarity	0.6375	NPC123241
Remote Similarity	0.6375	NPC129721
Remote Similarity	0.6364	NPC78284
Remote Similarity	0.6358	NPC472120
Remote Similarity	0.6358	NPC472101
Remote Similarity	0.6358	NPC473815
Remote Similarity	0.6358	NPC47298
Remote Similarity	0.6358	NPC315214
Remote Similarity	0.6358	NPC293458

Drug Structure

NPD6320 OpenBabel08211709092D 30 32 0 0 0 0 0 0 0 0999 V2000 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 4.9641 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 -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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 0.5981 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0981 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 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 2.0981 2.3660 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 4.0981 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 4.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 2 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	389.25
ALogP	-0.0918
MLogP	3.77
XLogP	5.154
HDA	4
HBD	1
Rotatable Bonds	13
TPSA	29.95
RO5 Violation	1