NPASS drugs

Drug Information

Drug ID:	NPD7547
Drug Name:
Molecular Formula:	C31H30N2O5
Canonical SMILES:	C/C(=C/C(=O)c1ccccc1)/N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
Standard InCHI:	InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1
Standard InCHIKey:	GGUVRMBIEPYOKL-WMVCGJOFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7547

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	265
0.1-0.2	1509
0.2-0.3	7437
0.3-0.4	5293
0.4-0.5	9503
0.5-0.6	5443
0.6-0.7	1286
0.7-0.8	152
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	0.8009	NPC477589
Intermediate Similarity	0.8009	NPC477587
Intermediate Similarity	0.7965	NPC161801
Intermediate Similarity	0.7939	NPC477590
Intermediate Similarity	0.7939	NPC477585
Intermediate Similarity	0.7939	NPC477588
Intermediate Similarity	0.7939	NPC477586
Intermediate Similarity	0.7919	NPC314633
Intermediate Similarity	0.7911	NPC196718
Intermediate Similarity	0.7832	NPC102593
Intermediate Similarity	0.7783	NPC323969
Intermediate Similarity	0.7699	NPC194740
Intermediate Similarity	0.7682	NPC316224
Intermediate Similarity	0.761	NPC196449
Intermediate Similarity	0.761	NPC314222
Intermediate Similarity	0.7557	NPC50562
Intermediate Similarity	0.7544	NPC274640
Intermediate Similarity	0.7534	NPC184408
Intermediate Similarity	0.7523	NPC67658
Intermediate Similarity	0.7521	NPC165964
Intermediate Similarity	0.7521	NPC475844
Intermediate Similarity	0.7478	NPC478141
Intermediate Similarity	0.7478	NPC144452
Intermediate Similarity	0.7478	NPC474688
Intermediate Similarity	0.7477	NPC321428
Intermediate Similarity	0.7477	NPC477979
Intermediate Similarity	0.7444	NPC322064
Intermediate Similarity	0.7432	NPC39500
Intermediate Similarity	0.7431	NPC472287
Intermediate Similarity	0.7431	NPC472286
Intermediate Similarity	0.7422	NPC168209
Intermediate Similarity	0.7421	NPC146418
Intermediate Similarity	0.7414	NPC329631
Intermediate Similarity	0.7342	NPC87413
Intermediate Similarity	0.7328	NPC260434
Intermediate Similarity	0.7325	NPC175150
Intermediate Similarity	0.7325	NPC243633
Intermediate Similarity	0.7324	NPC230403
Intermediate Similarity	0.7313	NPC225279
Intermediate Similarity	0.7309	NPC38237
Intermediate Similarity	0.7308	NPC39370
Intermediate Similarity	0.7301	NPC303658
Intermediate Similarity	0.7301	NPC131885
Intermediate Similarity	0.7296	NPC473186
Intermediate Similarity	0.7293	NPC205372
Intermediate Similarity	0.7293	NPC51388
Intermediate Similarity	0.728	NPC208522
Intermediate Similarity	0.7269	NPC208084
Intermediate Similarity	0.7265	NPC258048
Intermediate Similarity	0.7265	NPC284888
Intermediate Similarity	0.7265	NPC187501
Intermediate Similarity	0.7261	NPC179287
Intermediate Similarity	0.7253	NPC474701
Intermediate Similarity	0.7246	NPC15801
Intermediate Similarity	0.7244	NPC118228
Intermediate Similarity	0.724	NPC4687
Intermediate Similarity	0.7233	NPC286195
Intermediate Similarity	0.7229	NPC24370
Intermediate Similarity	0.7229	NPC319232
Intermediate Similarity	0.7227	NPC148889
Intermediate Similarity	0.7222	NPC473814
Intermediate Similarity	0.7222	NPC78767
Intermediate Similarity	0.722	NPC269367
Intermediate Similarity	0.7215	NPC101350
Intermediate Similarity	0.7202	NPC315893
Intermediate Similarity	0.7202	NPC313587
Intermediate Similarity	0.7202	NPC316110
Intermediate Similarity	0.7198	NPC257851
Intermediate Similarity	0.7198	NPC186351
Intermediate Similarity	0.7193	NPC288987
Intermediate Similarity	0.7193	NPC315804
Intermediate Similarity	0.7193	NPC313804
Intermediate Similarity	0.7189	NPC472284
Intermediate Similarity	0.7186	NPC97746
Intermediate Similarity	0.7173	NPC184680
Intermediate Similarity	0.7173	NPC240384
Intermediate Similarity	0.7173	NPC235685
Intermediate Similarity	0.7167	NPC471762
Intermediate Similarity	0.7162	NPC174760
Intermediate Similarity	0.7162	NPC472099
Intermediate Similarity	0.7162	NPC54066
Intermediate Similarity	0.7161	NPC182222
Intermediate Similarity	0.7149	NPC49547
Intermediate Similarity	0.7149	NPC174576
Intermediate Similarity	0.7143	NPC74153
Intermediate Similarity	0.7143	NPC470785
Intermediate Similarity	0.7137	NPC152768
Intermediate Similarity	0.7137	NPC148183
Intermediate Similarity	0.7137	NPC95240
Intermediate Similarity	0.7131	NPC67401
Intermediate Similarity	0.7131	NPC473187
Intermediate Similarity	0.713	NPC39679
Intermediate Similarity	0.713	NPC198503
Intermediate Similarity	0.713	NPC93390
Intermediate Similarity	0.7124	NPC118559
Intermediate Similarity	0.7124	NPC140296
Intermediate Similarity	0.7124	NPC34580
Intermediate Similarity	0.7124	NPC304307
Intermediate Similarity	0.7124	NPC124920
Intermediate Similarity	0.7119	NPC323752
Intermediate Similarity	0.7118	NPC298436
Intermediate Similarity	0.7107	NPC58209
Intermediate Similarity	0.7105	NPC169402
Intermediate Similarity	0.7105	NPC305984
Intermediate Similarity	0.7105	NPC312645
Intermediate Similarity	0.7103	NPC144381
Intermediate Similarity	0.7097	NPC129897
Intermediate Similarity	0.7094	NPC66777
Intermediate Similarity	0.7094	NPC100547
Intermediate Similarity	0.7093	NPC146976
Intermediate Similarity	0.7093	NPC16066
Intermediate Similarity	0.7091	NPC471944
Intermediate Similarity	0.7087	NPC150239
Intermediate Similarity	0.7085	NPC249583
Intermediate Similarity	0.7076	NPC321592
Intermediate Similarity	0.7076	NPC54803
Intermediate Similarity	0.7076	NPC477516
Intermediate Similarity	0.7075	NPC241025
Intermediate Similarity	0.7074	NPC473041
Intermediate Similarity	0.7071	NPC470784
Intermediate Similarity	0.7069	NPC122436
Intermediate Similarity	0.7064	NPC223409
Intermediate Similarity	0.7064	NPC322135
Intermediate Similarity	0.7061	NPC181081
Intermediate Similarity	0.7059	NPC295898
Intermediate Similarity	0.7056	NPC280799
Intermediate Similarity	0.7051	NPC261251
Intermediate Similarity	0.7048	NPC324361
Intermediate Similarity	0.7048	NPC236668
Intermediate Similarity	0.7046	NPC323198
Intermediate Similarity	0.7042	NPC41501
Intermediate Similarity	0.704	NPC300156
Intermediate Similarity	0.7039	NPC21638
Intermediate Similarity	0.7034	NPC14288
Intermediate Similarity	0.7031	NPC27041
Intermediate Similarity	0.7028	NPC216369
Intermediate Similarity	0.7027	NPC317572
Intermediate Similarity	0.7026	NPC216612
Intermediate Similarity	0.7025	NPC75179
Intermediate Similarity	0.7025	NPC160100
Intermediate Similarity	0.7018	NPC116238
Intermediate Similarity	0.7017	NPC34770
Intermediate Similarity	0.7016	NPC472589
Intermediate Similarity	0.7016	NPC172355
Intermediate Similarity	0.7016	NPC318068
Intermediate Similarity	0.7009	NPC214142
Intermediate Similarity	0.7005	NPC473821
Intermediate Similarity	0.7005	NPC475190
Intermediate Similarity	0.7004	NPC472588
Intermediate Similarity	0.7004	NPC474428
Intermediate Similarity	0.7	NPC103361
Intermediate Similarity	0.7	NPC247803
Intermediate Similarity	0.7	NPC309919
Intermediate Similarity	0.7	NPC185197
Remote Similarity	0.6996	NPC78609
Remote Similarity	0.6992	NPC473188
Remote Similarity	0.6991	NPC123839
Remote Similarity	0.6987	NPC36405
Remote Similarity	0.6987	NPC288349
Remote Similarity	0.6987	NPC74969
Remote Similarity	0.6983	NPC166712
Remote Similarity	0.6983	NPC124300
Remote Similarity	0.698	NPC91868
Remote Similarity	0.698	NPC63971
Remote Similarity	0.6979	NPC157931
Remote Similarity	0.6979	NPC74575
Remote Similarity	0.6976	NPC472435
Remote Similarity	0.6975	NPC473105
Remote Similarity	0.6974	NPC89508
Remote Similarity	0.6971	NPC475816
Remote Similarity	0.697	NPC269270
Remote Similarity	0.6963	NPC194040
Remote Similarity	0.6957	NPC293151
Remote Similarity	0.6957	NPC246658
Remote Similarity	0.6955	NPC188400
Remote Similarity	0.6955	NPC291609
Remote Similarity	0.6948	NPC53534
Remote Similarity	0.6948	NPC478083
Remote Similarity	0.6946	NPC208898
Remote Similarity	0.6946	NPC245055
Remote Similarity	0.6946	NPC33064
Remote Similarity	0.6944	NPC230683
Remote Similarity	0.694	NPC128115
Remote Similarity	0.694	NPC14686
Remote Similarity	0.694	NPC132642
Remote Similarity	0.6936	NPC470018
Remote Similarity	0.6935	NPC244543
Remote Similarity	0.6933	NPC474192
Remote Similarity	0.6933	NPC475720
Remote Similarity	0.693	NPC308137
Remote Similarity	0.693	NPC110182
Remote Similarity	0.693	NPC310211
Remote Similarity	0.6926	NPC96321
Remote Similarity	0.6923	NPC18487
Remote Similarity	0.692	NPC132539
Remote Similarity	0.692	NPC326363
Remote Similarity	0.6917	NPC272549
Remote Similarity	0.6917	NPC132385
Remote Similarity	0.6917	NPC152620
Remote Similarity	0.6916	NPC295158

Drug Structure

NPD7547 OpenBabel08211712022D 40 43 0 0 1 0 0 0 0 0999 V2000 -7.6449 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2429 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 0.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 37 1 0 0 0 0 27 33 1 0 0 0 0 28 20 1 6 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 34 2 0 0 0 0 30 33 2 0 0 0 0 30 38 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 39 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008851
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446642
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.22
ALogP	-0.81
MLogP	4.1
XLogP	8.668
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	101.66
RO5 Violation	2