NPASS drugs

Drug Information

Drug ID:	NPD5837
Drug Name:
Molecular Formula:	C24H22N2O2
Canonical SMILES:	CC(C(=N/N=C/C=C/c1ccccc1)O)Oc1ccc(cc1)c1ccccc1
Standard InCHI:	InChI=1S/C24H22N2O2/c1-19(24(27)26-25-18-8-11-20-9-4-2-5-10-20)28-23-16-14-22(15-17-23)21-12-6-3-7-13-21/h2-19H,1H3,(H,26,27)/b11-8+,25-18+
Standard InCHIKey:	SMRARQOAGUKNRJ-GQGPBIHRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5837

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	116
0.1-0.2	962
0.2-0.3	2541
0.3-0.4	9445
0.4-0.5	3936
0.5-0.6	6843
0.6-0.7	6312
0.7-0.8	733
0.8-0.85	2
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	0.8092	NPC263835
Intermediate Similarity	0.8015	NPC256369
Intermediate Similarity	0.7895	NPC83279
Intermediate Similarity	0.7879	NPC43275
Intermediate Similarity	0.7838	NPC471032
Intermediate Similarity	0.7838	NPC470935
Intermediate Similarity	0.7794	NPC95733
Intermediate Similarity	0.7794	NPC62101
Intermediate Similarity	0.7786	NPC471953
Intermediate Similarity	0.7786	NPC247018
Intermediate Similarity	0.7786	NPC307123
Intermediate Similarity	0.7786	NPC97870
Intermediate Similarity	0.7755	NPC5462
Intermediate Similarity	0.7755	NPC313414
Intermediate Similarity	0.7754	NPC186898
Intermediate Similarity	0.7744	NPC163036
Intermediate Similarity	0.7737	NPC29477
Intermediate Similarity	0.7721	NPC211218
Intermediate Similarity	0.7714	NPC114102
Intermediate Similarity	0.771	NPC303370
Intermediate Similarity	0.7704	NPC127389
Intermediate Similarity	0.7704	NPC290451
Intermediate Similarity	0.7698	NPC155838
Intermediate Similarity	0.7697	NPC56635
Intermediate Similarity	0.7687	NPC247298
Intermediate Similarity	0.7681	NPC17837
Intermediate Similarity	0.7681	NPC304630
Intermediate Similarity	0.7681	NPC301713
Intermediate Similarity	0.7674	NPC166837
Intermediate Similarity	0.766	NPC214869
Intermediate Similarity	0.7656	NPC474272
Intermediate Similarity	0.7651	NPC277857
Intermediate Similarity	0.7651	NPC115144
Intermediate Similarity	0.7647	NPC471314
Intermediate Similarity	0.7647	NPC87363
Intermediate Similarity	0.7647	NPC471315
Intermediate Similarity	0.7647	NPC71090
Intermediate Similarity	0.7643	NPC52029
Intermediate Similarity	0.7643	NPC470936
Intermediate Similarity	0.7643	NPC195749
Intermediate Similarity	0.7643	NPC35961
Intermediate Similarity	0.7639	NPC160607
Intermediate Similarity	0.7639	NPC204848
Intermediate Similarity	0.7639	NPC14600
Intermediate Similarity	0.7639	NPC41473
Intermediate Similarity	0.7639	NPC312770
Intermediate Similarity	0.7628	NPC179250
Intermediate Similarity	0.7628	NPC50380
Intermediate Similarity	0.7626	NPC251571
Intermediate Similarity	0.7622	NPC184269
Intermediate Similarity	0.7619	NPC470393
Intermediate Similarity	0.7595	NPC90984
Intermediate Similarity	0.7591	NPC255253
Intermediate Similarity	0.7586	NPC299583
Intermediate Similarity	0.7584	NPC245974
Intermediate Similarity	0.7582	NPC51543
Intermediate Similarity	0.7578	NPC309982
Intermediate Similarity	0.7578	NPC201959
Intermediate Similarity	0.7569	NPC93783
Intermediate Similarity	0.7559	NPC113457
Intermediate Similarity	0.7557	NPC35344
Intermediate Similarity	0.7557	NPC141003
Intermediate Similarity	0.7556	NPC321133
Intermediate Similarity	0.7556	NPC103916
Intermediate Similarity	0.7551	NPC222039
Intermediate Similarity	0.7551	NPC100478
Intermediate Similarity	0.754	NPC38079
Intermediate Similarity	0.754	NPC108875
Intermediate Similarity	0.7537	NPC474214
Intermediate Similarity	0.7537	NPC474040
Intermediate Similarity	0.7536	NPC94276
Intermediate Similarity	0.7536	NPC109822
Intermediate Similarity	0.7536	NPC114901
Intermediate Similarity	0.7536	NPC293701
Intermediate Similarity	0.7536	NPC48990
Intermediate Similarity	0.7534	NPC189724
Intermediate Similarity	0.7534	NPC212850
Intermediate Similarity	0.7534	NPC22517
Intermediate Similarity	0.7534	NPC83289
Intermediate Similarity	0.752	NPC300166
Intermediate Similarity	0.7518	NPC150026
Intermediate Similarity	0.7517	NPC77861
Intermediate Similarity	0.75	NPC63628
Intermediate Similarity	0.75	NPC141023
Intermediate Similarity	0.75	NPC207613
Intermediate Similarity	0.75	NPC153990
Intermediate Similarity	0.75	NPC178466
Intermediate Similarity	0.7483	NPC189482
Intermediate Similarity	0.7483	NPC195814
Intermediate Similarity	0.7482	NPC194519
Intermediate Similarity	0.7481	NPC310338
Intermediate Similarity	0.7481	NPC281298
Intermediate Similarity	0.7481	NPC474320
Intermediate Similarity	0.7464	NPC31344
Intermediate Similarity	0.7464	NPC317769
Intermediate Similarity	0.7463	NPC86947
Intermediate Similarity	0.7462	NPC46844
Intermediate Similarity	0.7451	NPC52475
Intermediate Similarity	0.7451	NPC127402
Intermediate Similarity	0.7447	NPC222572
Intermediate Similarity	0.7447	NPC87224
Intermediate Similarity	0.7445	NPC343720
Intermediate Similarity	0.7445	NPC473853
Intermediate Similarity	0.7445	NPC312675
Intermediate Similarity	0.7445	NPC113865
Intermediate Similarity	0.7445	NPC184651
Intermediate Similarity	0.7445	NPC470212
Intermediate Similarity	0.7445	NPC262156
Intermediate Similarity	0.7445	NPC324571
Intermediate Similarity	0.7445	NPC54872
Intermediate Similarity	0.7444	NPC37302
Intermediate Similarity	0.7442	NPC75440
Intermediate Similarity	0.7429	NPC156854
Intermediate Similarity	0.7429	NPC191037
Intermediate Similarity	0.7429	NPC134431
Intermediate Similarity	0.7429	NPC178284
Intermediate Similarity	0.7429	NPC58607
Intermediate Similarity	0.7426	NPC227217
Intermediate Similarity	0.7426	NPC165133
Intermediate Similarity	0.7426	NPC232316
Intermediate Similarity	0.7426	NPC56214
Intermediate Similarity	0.7426	NPC242885
Intermediate Similarity	0.7426	NPC95614
Intermediate Similarity	0.7426	NPC117780
Intermediate Similarity	0.7415	NPC260842
Intermediate Similarity	0.7413	NPC162801
Intermediate Similarity	0.7413	NPC103799
Intermediate Similarity	0.7407	NPC470626
Intermediate Similarity	0.7403	NPC18614
Intermediate Similarity	0.7397	NPC231163
Intermediate Similarity	0.7397	NPC318591
Intermediate Similarity	0.7394	NPC86030
Intermediate Similarity	0.7394	NPC5851
Intermediate Similarity	0.7391	NPC100099
Intermediate Similarity	0.7391	NPC36016
Intermediate Similarity	0.7391	NPC85488
Intermediate Similarity	0.7383	NPC186033
Intermediate Similarity	0.7379	NPC478085
Intermediate Similarity	0.7379	NPC117048
Intermediate Similarity	0.7379	NPC124085
Intermediate Similarity	0.7376	NPC111247
Intermediate Similarity	0.7376	NPC292056
Intermediate Similarity	0.7376	NPC163332
Intermediate Similarity	0.7376	NPC118787
Intermediate Similarity	0.7376	NPC474119
Intermediate Similarity	0.7376	NPC183181
Intermediate Similarity	0.7376	NPC319625
Intermediate Similarity	0.7376	NPC147821
Intermediate Similarity	0.7376	NPC191302
Intermediate Similarity	0.7376	NPC41706
Intermediate Similarity	0.7365	NPC291101
Intermediate Similarity	0.7365	NPC266197
Intermediate Similarity	0.7364	NPC194034
Intermediate Similarity	0.7361	NPC73656
Intermediate Similarity	0.7357	NPC228771
Intermediate Similarity	0.7357	NPC29008
Intermediate Similarity	0.7357	NPC266705
Intermediate Similarity	0.7357	NPC28476
Intermediate Similarity	0.7357	NPC81641
Intermediate Similarity	0.7357	NPC133407
Intermediate Similarity	0.7357	NPC320242
Intermediate Similarity	0.7357	NPC148627
Intermediate Similarity	0.7351	NPC132771
Intermediate Similarity	0.7338	NPC471693
Intermediate Similarity	0.7338	NPC76465
Intermediate Similarity	0.7338	NPC280704
Intermediate Similarity	0.7338	NPC38761
Intermediate Similarity	0.7333	NPC323948
Intermediate Similarity	0.7333	NPC164386
Intermediate Similarity	0.7333	NPC293619
Intermediate Similarity	0.7329	NPC79957
Intermediate Similarity	0.7324	NPC128208
Intermediate Similarity	0.7324	NPC246974
Intermediate Similarity	0.7324	NPC147247
Intermediate Similarity	0.7324	NPC72529
Intermediate Similarity	0.7324	NPC11258
Intermediate Similarity	0.7324	NPC245826
Intermediate Similarity	0.7324	NPC45774
Intermediate Similarity	0.7324	NPC21867
Intermediate Similarity	0.7324	NPC277458
Intermediate Similarity	0.7324	NPC184733
Intermediate Similarity	0.7324	NPC282703
Intermediate Similarity	0.7324	NPC252307
Intermediate Similarity	0.7324	NPC474178
Intermediate Similarity	0.7324	NPC470084
Intermediate Similarity	0.7324	NPC129570
Intermediate Similarity	0.7324	NPC307050
Intermediate Similarity	0.7323	NPC192596
Intermediate Similarity	0.732	NPC114659
Intermediate Similarity	0.732	NPC139699
Intermediate Similarity	0.732	NPC182119
Intermediate Similarity	0.7319	NPC38996
Intermediate Similarity	0.7319	NPC160380
Intermediate Similarity	0.7315	NPC470372
Intermediate Similarity	0.7313	NPC47194
Intermediate Similarity	0.731	NPC263064
Intermediate Similarity	0.731	NPC85435
Intermediate Similarity	0.731	NPC218530
Intermediate Similarity	0.731	NPC92805
Intermediate Similarity	0.7308	NPC107602

Drug Structure

NPD5837 OpenBabel08211708292D 29 31 0 0 1 0 0 0 0 0999 V2000 1.7321 -1.0000 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 -0.0000 5.0000 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 -0.8660 4.5000 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 3.4641 -1.0000 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 4.3301 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 -0.8660 3.5000 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 -0.8660 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 -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 2.5981 -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 3 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 -0.0000 3.0000 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 0.0000 -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 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 21 22 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 3 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000240
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9647566
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.17
ALogP	-0.0146
MLogP	3.66
XLogP	10.986
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	54.18
RO5 Violation	1