NPASS drugs

Drug Information

Drug ID:	NPD7994
Drug Name:	CS-038
Molecular Formula:	C36H29FN2O4
Canonical SMILES:	[O-]C(=O)C(Nc1ccccc1C(=O)c1ccc(cc1)F)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2
Standard InCHI:	InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42)/p-1
Standard InCHIKey:	QNLWMPLUWMWDMQ-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7994

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	337
0.1-0.2	2028
0.2-0.3	8972
0.3-0.4	3885
0.4-0.5	11156
0.5-0.6	3015
0.6-0.7	1303
0.7-0.8	193
0.8-0.85	1
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	0.8	NPC323969
Intermediate Similarity	0.793	NPC329631
Intermediate Similarity	0.7807	NPC473186
Intermediate Similarity	0.7758	NPC472099
Intermediate Similarity	0.7739	NPC39370
Intermediate Similarity	0.7702	NPC208522
Intermediate Similarity	0.7686	NPC260434
Intermediate Similarity	0.7652	NPC49547
Intermediate Similarity	0.7652	NPC196718
Intermediate Similarity	0.7639	NPC101350
Intermediate Similarity	0.7597	NPC235685
Intermediate Similarity	0.7576	NPC102593
Intermediate Similarity	0.7562	NPC478083
Intermediate Similarity	0.7534	NPC4687
Intermediate Similarity	0.7522	NPC194740
Intermediate Similarity	0.7522	NPC471762
Intermediate Similarity	0.7511	NPC473041
Intermediate Similarity	0.75	NPC152768
Intermediate Similarity	0.75	NPC148183
Intermediate Similarity	0.75	NPC122436
Intermediate Similarity	0.7478	NPC257851
Intermediate Similarity	0.7478	NPC478078
Intermediate Similarity	0.7478	NPC74575
Intermediate Similarity	0.7477	NPC146418
Intermediate Similarity	0.7467	NPC21638
Intermediate Similarity	0.7457	NPC474688
Intermediate Similarity	0.7456	NPC144452
Intermediate Similarity	0.7455	NPC477979
Intermediate Similarity	0.7446	NPC66777
Intermediate Similarity	0.7444	NPC264176
Intermediate Similarity	0.7427	NPC165964
Intermediate Similarity	0.7422	NPC322064
Intermediate Similarity	0.7412	NPC198503
Intermediate Similarity	0.7412	NPC280799
Intermediate Similarity	0.7411	NPC39500
Intermediate Similarity	0.7409	NPC300156
Intermediate Similarity	0.7404	NPC473187
Intermediate Similarity	0.7403	NPC157931
Intermediate Similarity	0.7399	NPC87413
Intermediate Similarity	0.7389	NPC27041
Intermediate Similarity	0.7389	NPC169402
Intermediate Similarity	0.7376	NPC249583
Intermediate Similarity	0.7371	NPC274640
Intermediate Similarity	0.7368	NPC225279
Intermediate Similarity	0.7359	NPC319232
Intermediate Similarity	0.7359	NPC24370
Intermediate Similarity	0.7358	NPC216369
Intermediate Similarity	0.7357	NPC96321
Intermediate Similarity	0.7354	NPC471304
Intermediate Similarity	0.7354	NPC123839
Intermediate Similarity	0.7353	NPC148889
Intermediate Similarity	0.7336	NPC329982
Intermediate Similarity	0.7328	NPC191489
Intermediate Similarity	0.7321	NPC187501
Intermediate Similarity	0.7308	NPC475253
Intermediate Similarity	0.7301	NPC116238
Intermediate Similarity	0.73	NPC15801
Intermediate Similarity	0.7297	NPC321428
Intermediate Similarity	0.7293	NPC477533
Intermediate Similarity	0.729	NPC138370
Intermediate Similarity	0.7289	NPC94157
Intermediate Similarity	0.7289	NPC472098
Intermediate Similarity	0.7285	NPC132539
Intermediate Similarity	0.7284	NPC470018
Intermediate Similarity	0.7281	NPC184408
Intermediate Similarity	0.728	NPC475844
Intermediate Similarity	0.7277	NPC470020
Intermediate Similarity	0.7273	NPC295898
Intermediate Similarity	0.7273	NPC161801
Intermediate Similarity	0.7269	NPC36405
Intermediate Similarity	0.7265	NPC266249
Intermediate Similarity	0.7261	NPC81939
Intermediate Similarity	0.7254	NPC67401
Intermediate Similarity	0.7252	NPC45190
Intermediate Similarity	0.7249	NPC208084
Intermediate Similarity	0.7247	NPC258048
Intermediate Similarity	0.7246	NPC284888
Intermediate Similarity	0.7246	NPC323752
Intermediate Similarity	0.724	NPC132385
Intermediate Similarity	0.7237	NPC305984
Intermediate Similarity	0.7237	NPC246658
Intermediate Similarity	0.7235	NPC472116
Intermediate Similarity	0.7231	NPC475666
Intermediate Similarity	0.7217	NPC174760
Intermediate Similarity	0.7212	NPC308137
Intermediate Similarity	0.7212	NPC310211
Intermediate Similarity	0.7211	NPC88923
Intermediate Similarity	0.7211	NPC100734
Intermediate Similarity	0.7211	NPC315634
Intermediate Similarity	0.7206	NPC318068
Intermediate Similarity	0.7206	NPC53534
Intermediate Similarity	0.7205	NPC303658
Intermediate Similarity	0.7193	NPC74969
Intermediate Similarity	0.7188	NPC470280
Intermediate Similarity	0.7188	NPC39679
Intermediate Similarity	0.7179	NPC118559
Intermediate Similarity	0.7179	NPC304307
Intermediate Similarity	0.7179	NPC34580
Intermediate Similarity	0.7179	NPC124920
Intermediate Similarity	0.7178	NPC478081
Intermediate Similarity	0.7173	NPC473105
Intermediate Similarity	0.7172	NPC91868
Intermediate Similarity	0.7172	NPC63971
Intermediate Similarity	0.7171	NPC152620
Intermediate Similarity	0.7156	NPC245916
Intermediate Similarity	0.7155	NPC216612
Intermediate Similarity	0.7155	NPC470022
Intermediate Similarity	0.7149	NPC129897
Intermediate Similarity	0.7149	NPC471944
Intermediate Similarity	0.7149	NPC100547
Intermediate Similarity	0.7149	NPC284685
Intermediate Similarity	0.7149	NPC50562
Intermediate Similarity	0.7143	NPC182222
Intermediate Similarity	0.7143	NPC132642
Intermediate Similarity	0.7143	NPC150239
Intermediate Similarity	0.7137	NPC472589
Intermediate Similarity	0.7137	NPC118940
Intermediate Similarity	0.7137	NPC477066
Intermediate Similarity	0.7131	NPC474192
Intermediate Similarity	0.7131	NPC475720
Intermediate Similarity	0.7126	NPC472588
Intermediate Similarity	0.7119	NPC223409
Intermediate Similarity	0.7119	NPC95240
Intermediate Similarity	0.7119	NPC322135
Intermediate Similarity	0.7118	NPC67658
Intermediate Similarity	0.7112	NPC121069
Intermediate Similarity	0.7107	NPC473540
Intermediate Similarity	0.7106	NPC261251
Intermediate Similarity	0.7105	NPC236668
Intermediate Similarity	0.7102	NPC270515
Intermediate Similarity	0.7101	NPC323198
Intermediate Similarity	0.7101	NPC141053
Intermediate Similarity	0.71	NPC74360
Intermediate Similarity	0.71	NPC288987
Intermediate Similarity	0.71	NPC168209
Intermediate Similarity	0.7098	NPC472286
Intermediate Similarity	0.7098	NPC472287
Intermediate Similarity	0.7094	NPC125597
Intermediate Similarity	0.7089	NPC14288
Intermediate Similarity	0.7089	NPC476999
Intermediate Similarity	0.7083	NPC240384
Intermediate Similarity	0.7083	NPC184680
Intermediate Similarity	0.7078	NPC472293
Intermediate Similarity	0.7076	NPC311906
Intermediate Similarity	0.7074	NPC146976
Intermediate Similarity	0.7069	NPC276657
Intermediate Similarity	0.7067	NPC243850
Intermediate Similarity	0.7064	NPC475190
Intermediate Similarity	0.7064	NPC214142
Intermediate Similarity	0.7061	NPC17437
Intermediate Similarity	0.7059	NPC321592
Intermediate Similarity	0.7059	NPC103361
Intermediate Similarity	0.7059	NPC472296
Intermediate Similarity	0.7059	NPC54803
Intermediate Similarity	0.7059	NPC472297
Intermediate Similarity	0.7056	NPC46561
Intermediate Similarity	0.7056	NPC244543
Intermediate Similarity	0.7056	NPC282103
Intermediate Similarity	0.7056	NPC247803
Intermediate Similarity	0.7054	NPC285558
Intermediate Similarity	0.7054	NPC470785
Intermediate Similarity	0.7052	NPC116701
Intermediate Similarity	0.7051	NPC51388
Intermediate Similarity	0.7051	NPC314633
Intermediate Similarity	0.7048	NPC199667
Intermediate Similarity	0.7046	NPC326363
Intermediate Similarity	0.7045	NPC78767
Intermediate Similarity	0.7045	NPC473814
Intermediate Similarity	0.7045	NPC181081
Intermediate Similarity	0.7043	NPC330009
Intermediate Similarity	0.7037	NPC477067
Intermediate Similarity	0.7037	NPC478082
Intermediate Similarity	0.7034	NPC473185
Intermediate Similarity	0.7028	NPC303374
Intermediate Similarity	0.7027	NPC329747
Intermediate Similarity	0.7023	NPC160381
Intermediate Similarity	0.7022	NPC9482
Intermediate Similarity	0.7021	NPC179287
Intermediate Similarity	0.7017	NPC474701
Intermediate Similarity	0.7016	NPC471303
Intermediate Similarity	0.7014	NPC72211
Intermediate Similarity	0.7014	NPC474916
Intermediate Similarity	0.7013	NPC312645
Intermediate Similarity	0.7012	NPC477589
Intermediate Similarity	0.7012	NPC477587
Intermediate Similarity	0.7012	NPC28945
Intermediate Similarity	0.7009	NPC243633
Intermediate Similarity	0.7009	NPC175150
Intermediate Similarity	0.7004	NPC473181
Intermediate Similarity	0.7	NPC102592
Intermediate Similarity	0.7	NPC118228
Intermediate Similarity	0.7	NPC33064
Intermediate Similarity	0.7	NPC245055
Intermediate Similarity	0.7	NPC79356
Remote Similarity	0.6991	NPC183777
Remote Similarity	0.6991	NPC193238
Remote Similarity	0.6987	NPC200553
Remote Similarity	0.6987	NPC279189
Remote Similarity	0.6986	NPC230403
Remote Similarity	0.6985	NPC196449

Drug Structure

NPD7994 OpenBabel08211712032D 44 49 0 0 1 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -3.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -7.7031 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 -2.7185 -3.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -7.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -6.8941 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 -1.7674 -3.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -6.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -0.6941 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 -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 0.5337 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -4.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -3.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -0.1063 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -5.9805 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5595 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -5.8760 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 -0.0663 1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -4.8979 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 -0.1708 0.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 1.6571 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2381 -3.0899 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 4 2 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 31 2 0 0 0 0 11 33 2 0 0 0 0 12 34 2 0 0 0 0 13 19 1 0 0 0 0 13 24 2 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 2 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 38 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 38 44 1 0 0 0 0 M CHG 1 42 -1 M END $$$$

External Identifiers

TTD	DIB003802
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	571.20
ALogP	-1.3345
MLogP	4.65
XLogP	9.67
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	83.39
RO5 Violation	2