NPASS drugs

Drug Information

Drug ID:	NPD7395
Drug Name:	LM-1376
Molecular Formula:	C30H24N2O4
Canonical SMILES:	OC(=NCCc1ccc(cc1)C(=O)O)c1ccc2c(c1)cc(cc2)OCc1ccc2c(n1)cccc2
Standard InCHI:	InChI=1S/C30H24N2O4/c33-29(31-16-15-20-5-7-23(8-6-20)30(34)35)24-10-9-21-12-14-27(18-25(21)17-24)36-19-26-13-11-22-3-1-2-4-28(22)32-26/h1-14,17-18H,15-16,19H2,(H,31,33)(H,34,35)
Standard InCHIKey:	IXSRNSVQRMOPTQ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7395

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	293
0.1-0.2	1439
0.2-0.3	5180
0.3-0.4	7190
0.4-0.5	5110
0.5-0.6	9948
0.6-0.7	1427
0.7-0.8	300
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	0.8214	NPC208522
Intermediate Similarity	0.8134	NPC470020
Intermediate Similarity	0.8054	NPC329631
Intermediate Similarity	0.7955	NPC274640
Intermediate Similarity	0.7945	NPC470018
Intermediate Similarity	0.7931	NPC230403
Intermediate Similarity	0.7928	NPC49547
Intermediate Similarity	0.792	NPC475844
Intermediate Similarity	0.7909	NPC74575
Intermediate Similarity	0.7883	NPC474688
Intermediate Similarity	0.782	NPC193238
Intermediate Similarity	0.7808	NPC144452
Intermediate Similarity	0.7788	NPC184408
Intermediate Similarity	0.7745	NPC472589
Intermediate Similarity	0.7743	NPC470017
Intermediate Similarity	0.7738	NPC473449
Intermediate Similarity	0.7735	NPC472588
Intermediate Similarity	0.7725	NPC137929
Intermediate Similarity	0.7725	NPC164374
Intermediate Similarity	0.7723	NPC474701
Intermediate Similarity	0.7723	NPC194040
Intermediate Similarity	0.7717	NPC225279
Intermediate Similarity	0.7709	NPC470022
Intermediate Similarity	0.7707	NPC114335
Intermediate Similarity	0.7707	NPC280964
Intermediate Similarity	0.7707	NPC141915
Intermediate Similarity	0.77	NPC470280
Intermediate Similarity	0.7699	NPC132385
Intermediate Similarity	0.7692	NPC51388
Intermediate Similarity	0.7689	NPC473186
Intermediate Similarity	0.7682	NPC280799
Intermediate Similarity	0.7674	NPC87413
Intermediate Similarity	0.7656	NPC280714
Intermediate Similarity	0.7647	NPC216612
Intermediate Similarity	0.7621	NPC39370
Intermediate Similarity	0.7604	NPC39500
Intermediate Similarity	0.7568	NPC210434
Intermediate Similarity	0.7562	NPC227824
Intermediate Similarity	0.7557	NPC469439
Intermediate Similarity	0.7535	NPC470931
Intermediate Similarity	0.7532	NPC210296
Intermediate Similarity	0.7531	NPC129897
Intermediate Similarity	0.7524	NPC144381
Intermediate Similarity	0.7523	NPC236668
Intermediate Similarity	0.7523	NPC300156
Intermediate Similarity	0.7522	NPC24019
Intermediate Similarity	0.7512	NPC187501
Intermediate Similarity	0.75	NPC179287
Intermediate Similarity	0.75	NPC67401
Intermediate Similarity	0.75	NPC84347
Intermediate Similarity	0.7489	NPC270515
Intermediate Similarity	0.7489	NPC118228
Intermediate Similarity	0.7489	NPC146976
Intermediate Similarity	0.7488	NPC321428
Intermediate Similarity	0.7488	NPC4687
Intermediate Similarity	0.7478	NPC6786
Intermediate Similarity	0.7477	NPC174760
Intermediate Similarity	0.7466	NPC174576
Intermediate Similarity	0.7455	NPC322482
Intermediate Similarity	0.7454	NPC39679
Intermediate Similarity	0.745	NPC312872
Intermediate Similarity	0.7447	NPC161801
Intermediate Similarity	0.7445	NPC278525
Intermediate Similarity	0.7435	NPC473187
Intermediate Similarity	0.7432	NPC208084
Intermediate Similarity	0.7431	NPC220337
Intermediate Similarity	0.7426	NPC137353
Intermediate Similarity	0.7424	NPC22481
Intermediate Similarity	0.7421	NPC293151
Intermediate Similarity	0.7421	NPC246658
Intermediate Similarity	0.7414	NPC41501
Intermediate Similarity	0.7403	NPC476995
Intermediate Similarity	0.7399	NPC150239
Intermediate Similarity	0.7399	NPC472099
Intermediate Similarity	0.7397	NPC38237
Intermediate Similarity	0.7393	NPC15406
Intermediate Similarity	0.7393	NPC90229
Intermediate Similarity	0.7385	NPC199667
Intermediate Similarity	0.7375	NPC318068
Intermediate Similarity	0.7366	NPC198503
Intermediate Similarity	0.7363	NPC303225
Intermediate Similarity	0.7361	NPC304183
Intermediate Similarity	0.7361	NPC45190
Intermediate Similarity	0.7359	NPC108342
Intermediate Similarity	0.735	NPC72905
Intermediate Similarity	0.7349	NPC317572
Intermediate Similarity	0.7347	NPC322644
Intermediate Similarity	0.7342	NPC169402
Intermediate Similarity	0.7339	NPC473181
Intermediate Similarity	0.7336	NPC476999
Intermediate Similarity	0.7333	NPC478045
Intermediate Similarity	0.7333	NPC475190
Intermediate Similarity	0.7328	NPC189903
Intermediate Similarity	0.7328	NPC182907
Intermediate Similarity	0.7327	NPC249583
Intermediate Similarity	0.7325	NPC476997
Intermediate Similarity	0.7321	NPC132642
Intermediate Similarity	0.7319	NPC142385
Intermediate Similarity	0.7319	NPC291609
Intermediate Similarity	0.7318	NPC264176
Intermediate Similarity	0.7318	NPC472098
Intermediate Similarity	0.7318	NPC473180
Intermediate Similarity	0.7316	NPC253675
Intermediate Similarity	0.7316	NPC90875
Intermediate Similarity	0.7311	NPC165964
Intermediate Similarity	0.7309	NPC204446
Intermediate Similarity	0.7309	NPC247803
Intermediate Similarity	0.7306	NPC290689
Intermediate Similarity	0.7304	NPC233334
Intermediate Similarity	0.7299	NPC146724
Intermediate Similarity	0.7293	NPC476996
Intermediate Similarity	0.7293	NPC476998
Intermediate Similarity	0.7291	NPC283152
Intermediate Similarity	0.729	NPC11017
Intermediate Similarity	0.7289	NPC121069
Intermediate Similarity	0.7284	NPC191489
Intermediate Similarity	0.7282	NPC320394
Intermediate Similarity	0.728	NPC473188
Intermediate Similarity	0.728	NPC183537
Intermediate Similarity	0.7277	NPC124300
Intermediate Similarity	0.7277	NPC473179
Intermediate Similarity	0.7273	NPC118511
Intermediate Similarity	0.7269	NPC469440
Intermediate Similarity	0.7268	NPC206201
Intermediate Similarity	0.7257	NPC310618
Intermediate Similarity	0.7256	NPC470586
Intermediate Similarity	0.7253	NPC15801
Intermediate Similarity	0.7252	NPC116238
Intermediate Similarity	0.7249	NPC476994
Intermediate Similarity	0.7249	NPC252251
Intermediate Similarity	0.7248	NPC283117
Intermediate Similarity	0.7245	NPC26850
Intermediate Similarity	0.7244	NPC323969
Intermediate Similarity	0.7235	NPC329708
Intermediate Similarity	0.7235	NPC264166
Intermediate Similarity	0.7235	NPC274291
Intermediate Similarity	0.7235	NPC165349
Intermediate Similarity	0.7235	NPC47059
Intermediate Similarity	0.7235	NPC118832
Intermediate Similarity	0.7232	NPC96321
Intermediate Similarity	0.7232	NPC473041
Intermediate Similarity	0.7229	NPC474192
Intermediate Similarity	0.7229	NPC475720
Intermediate Similarity	0.7227	NPC188420
Intermediate Similarity	0.7227	NPC124086
Intermediate Similarity	0.7225	NPC314633
Intermediate Similarity	0.7225	NPC205372
Intermediate Similarity	0.7222	NPC166722
Intermediate Similarity	0.722	NPC3207
Intermediate Similarity	0.7213	NPC89549
Intermediate Similarity	0.7212	NPC204385
Intermediate Similarity	0.7208	NPC302807
Intermediate Similarity	0.7208	NPC77878
Intermediate Similarity	0.7207	NPC317752
Intermediate Similarity	0.7207	NPC151781
Intermediate Similarity	0.7207	NPC74562
Intermediate Similarity	0.7207	NPC232225
Intermediate Similarity	0.7207	NPC316181
Intermediate Similarity	0.7207	NPC271215
Intermediate Similarity	0.7207	NPC149471
Intermediate Similarity	0.7205	NPC473185
Intermediate Similarity	0.7205	NPC257851
Intermediate Similarity	0.7198	NPC255800
Intermediate Similarity	0.7198	NPC96584
Intermediate Similarity	0.7195	NPC9894
Intermediate Similarity	0.7193	NPC97746
Intermediate Similarity	0.7193	NPC21638
Intermediate Similarity	0.7189	NPC223427
Intermediate Similarity	0.7189	NPC475774
Intermediate Similarity	0.7188	NPC312645
Intermediate Similarity	0.7186	NPC477531
Intermediate Similarity	0.7186	NPC260434
Intermediate Similarity	0.7186	NPC477112
Intermediate Similarity	0.7181	NPC118121
Intermediate Similarity	0.7177	NPC66083
Intermediate Similarity	0.7175	NPC16066
Intermediate Similarity	0.7168	NPC128115
Intermediate Similarity	0.7166	NPC315634
Intermediate Similarity	0.7166	NPC88923
Intermediate Similarity	0.7166	NPC100734
Intermediate Similarity	0.7163	NPC42591
Intermediate Similarity	0.7163	NPC128823
Intermediate Similarity	0.7162	NPC310211
Intermediate Similarity	0.7162	NPC200888
Intermediate Similarity	0.7162	NPC308137
Intermediate Similarity	0.7162	NPC318299
Intermediate Similarity	0.7162	NPC94157
Intermediate Similarity	0.7162	NPC202503
Intermediate Similarity	0.716	NPC478083
Intermediate Similarity	0.7156	NPC131885
Intermediate Similarity	0.7156	NPC46561
Intermediate Similarity	0.7149	NPC329982
Intermediate Similarity	0.7149	NPC309845
Intermediate Similarity	0.7149	NPC94842
Intermediate Similarity	0.7149	NPC269367
Intermediate Similarity	0.7149	NPC471304
Intermediate Similarity	0.7143	NPC209174
Intermediate Similarity	0.7143	NPC183805
Intermediate Similarity	0.7143	NPC124313
Intermediate Similarity	0.7143	NPC148183

Drug Structure

NPD7395 OpenBabel08211712022D 38 42 0 0 0 0 0 0 0 0999 V2000 0.0000 3.0000 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 -0.8660 2.5000 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 6.9282 3.0000 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 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 3.4641 1.0000 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 2.5981 -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 1.7321 -2.0000 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 4.3301 2.5000 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 0.8660 -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 6.0622 2.5000 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 7.7942 1.5000 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 1.7321 -0.0000 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 -1.5000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 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 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 22 2 0 0 0 0 4 28 2 0 0 0 0 5 7 1 0 0 0 0 5 20 2 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 26 32 2 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 3 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003692
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.17
ALogP	-0.4209
MLogP	4.1
XLogP	8.435
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	92.01
RO5 Violation	1