NPASS drugs

Drug Information

Drug ID:	NPD7878
Drug Name:	PPD-10558
Molecular Formula:	C34H37FN2O6
Canonical SMILES:	OCc1ccc(cc1)NC(=O)c1c(c2ccccc2)c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C34H37FN2O6/c1-21(2)32-31(34(43)36-26-14-8-22(20-38)9-15-26)30(23-6-4-3-5-7-23)33(24-10-12-25(35)13-11-24)37(32)17-16-27(39)18-28(40)19-29(41)42/h3-15,21,27-28,38-40H,16-20H2,1-2H3,(H,36,43)(H,41,42)/t27-,28-/m1/s1
Standard InCHIKey:	PMFRPLBQEYHUMG-VSGBNLITSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7878

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	239
0.1-0.2	1174
0.2-0.3	4767
0.3-0.4	10801
0.4-0.5	10253
0.5-0.6	2061
0.6-0.7	1380
0.7-0.8	214
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8872	NPC102008
Intermediate Similarity	0.7713	NPC33949
Intermediate Similarity	0.7667	NPC471944
Intermediate Similarity	0.7642	NPC314648
Intermediate Similarity	0.7546	NPC314834
Intermediate Similarity	0.7523	NPC313796
Intermediate Similarity	0.7523	NPC313345
Intermediate Similarity	0.7523	NPC315638
Intermediate Similarity	0.7523	NPC314855
Intermediate Similarity	0.7488	NPC314297
Intermediate Similarity	0.7488	NPC315545
Intermediate Similarity	0.7441	NPC474916
Intermediate Similarity	0.7412	NPC14288
Intermediate Similarity	0.7389	NPC319232
Intermediate Similarity	0.7389	NPC24370
Intermediate Similarity	0.7389	NPC214142
Intermediate Similarity	0.738	NPC321592
Intermediate Similarity	0.738	NPC54803
Intermediate Similarity	0.7373	NPC107836
Intermediate Similarity	0.7368	NPC223409
Intermediate Similarity	0.7368	NPC322135
Intermediate Similarity	0.7359	NPC477549
Intermediate Similarity	0.7357	NPC261251
Intermediate Similarity	0.7343	NPC278434
Intermediate Similarity	0.7339	NPC475816
Intermediate Similarity	0.7333	NPC267343
Intermediate Similarity	0.733	NPC478157
Intermediate Similarity	0.7327	NPC243850
Intermediate Similarity	0.7325	NPC100547
Intermediate Similarity	0.7324	NPC241024
Intermediate Similarity	0.7308	NPC221873
Intermediate Similarity	0.7308	NPC175474
Intermediate Similarity	0.7306	NPC234999
Intermediate Similarity	0.7304	NPC474192
Intermediate Similarity	0.7304	NPC475720
Intermediate Similarity	0.7293	NPC95240
Intermediate Similarity	0.7286	NPC55493
Intermediate Similarity	0.7281	NPC118559
Intermediate Similarity	0.7281	NPC304307
Intermediate Similarity	0.7281	NPC124920
Intermediate Similarity	0.7281	NPC34580
Intermediate Similarity	0.7273	NPC284888
Intermediate Similarity	0.7269	NPC165599
Intermediate Similarity	0.7269	NPC476818
Intermediate Similarity	0.7265	NPC472285
Intermediate Similarity	0.726	NPC472323
Intermediate Similarity	0.7257	NPC220851
Intermediate Similarity	0.724	NPC75634
Intermediate Similarity	0.7237	NPC473506
Intermediate Similarity	0.7232	NPC281049
Intermediate Similarity	0.7222	NPC193761
Intermediate Similarity	0.7222	NPC162730
Intermediate Similarity	0.7222	NPC476874
Intermediate Similarity	0.722	NPC74969
Intermediate Similarity	0.722	NPC330009
Intermediate Similarity	0.722	NPC329982
Intermediate Similarity	0.722	NPC469928
Intermediate Similarity	0.7212	NPC160381
Intermediate Similarity	0.7212	NPC90415
Intermediate Similarity	0.7209	NPC195461
Intermediate Similarity	0.7209	NPC313985
Intermediate Similarity	0.7209	NPC49196
Intermediate Similarity	0.7209	NPC81654
Intermediate Similarity	0.7209	NPC249150
Intermediate Similarity	0.7209	NPC79129
Intermediate Similarity	0.7207	NPC317752
Intermediate Similarity	0.72	NPC74360
Intermediate Similarity	0.7198	NPC323752
Intermediate Similarity	0.7198	NPC473105
Intermediate Similarity	0.7198	NPC470003
Intermediate Similarity	0.7196	NPC52557
Intermediate Similarity	0.7196	NPC50503
Intermediate Similarity	0.719	NPC83111
Intermediate Similarity	0.719	NPC154339
Intermediate Similarity	0.719	NPC329858
Intermediate Similarity	0.7183	NPC245916
Intermediate Similarity	0.7179	NPC28945
Intermediate Similarity	0.7176	NPC300183
Intermediate Similarity	0.7174	NPC475644
Intermediate Similarity	0.7174	NPC470486
Intermediate Similarity	0.7174	NPC471190
Intermediate Similarity	0.7174	NPC471977
Intermediate Similarity	0.7169	NPC244741
Intermediate Similarity	0.7167	NPC170751
Intermediate Similarity	0.7162	NPC475778
Intermediate Similarity	0.7162	NPC318299
Intermediate Similarity	0.7156	NPC138370
Intermediate Similarity	0.7155	NPC30456
Intermediate Similarity	0.7149	NPC229893
Intermediate Similarity	0.7149	NPC303951
Intermediate Similarity	0.7143	NPC328596
Intermediate Similarity	0.7143	NPC328318
Intermediate Similarity	0.7143	NPC474116
Intermediate Similarity	0.7143	NPC85702
Intermediate Similarity	0.7137	NPC181081
Intermediate Similarity	0.7136	NPC15840
Intermediate Similarity	0.713	NPC312870
Intermediate Similarity	0.713	NPC211920
Intermediate Similarity	0.713	NPC122968
Intermediate Similarity	0.713	NPC476110
Intermediate Similarity	0.713	NPC477787
Intermediate Similarity	0.713	NPC199851
Intermediate Similarity	0.713	NPC294909
Intermediate Similarity	0.713	NPC328186
Intermediate Similarity	0.713	NPC128265
Intermediate Similarity	0.713	NPC87152
Intermediate Similarity	0.713	NPC228377
Intermediate Similarity	0.713	NPC475600
Intermediate Similarity	0.713	NPC254240
Intermediate Similarity	0.713	NPC475631
Intermediate Similarity	0.7124	NPC323198
Intermediate Similarity	0.7123	NPC277350
Intermediate Similarity	0.7123	NPC67551
Intermediate Similarity	0.7119	NPC471583
Intermediate Similarity	0.7119	NPC253482
Intermediate Similarity	0.7119	NPC471782
Intermediate Similarity	0.7118	NPC475137
Intermediate Similarity	0.7118	NPC475498
Intermediate Similarity	0.7118	NPC473850
Intermediate Similarity	0.7118	NPC141428
Intermediate Similarity	0.7117	NPC23294
Intermediate Similarity	0.7117	NPC82370
Intermediate Similarity	0.7116	NPC131887
Intermediate Similarity	0.7112	NPC316841
Intermediate Similarity	0.7112	NPC475596
Intermediate Similarity	0.7112	NPC475303
Intermediate Similarity	0.7111	NPC312645
Intermediate Similarity	0.711	NPC98715
Intermediate Similarity	0.7104	NPC478158
Intermediate Similarity	0.7104	NPC469743
Intermediate Similarity	0.7103	NPC472116
Intermediate Similarity	0.7101	NPC475648
Intermediate Similarity	0.7094	NPC327769
Intermediate Similarity	0.7094	NPC35208
Intermediate Similarity	0.7094	NPC33064
Intermediate Similarity	0.7094	NPC245055
Intermediate Similarity	0.7093	NPC276657
Intermediate Similarity	0.7091	NPC225821
Intermediate Similarity	0.7091	NPC46225
Intermediate Similarity	0.7089	NPC472295
Intermediate Similarity	0.7089	NPC269886
Intermediate Similarity	0.7089	NPC81802
Intermediate Similarity	0.7089	NPC472210
Intermediate Similarity	0.7089	NPC247735
Intermediate Similarity	0.7085	NPC219087
Intermediate Similarity	0.7085	NPC151976
Intermediate Similarity	0.7085	NPC87856
Intermediate Similarity	0.7076	NPC278540
Intermediate Similarity	0.7074	NPC250807
Intermediate Similarity	0.7074	NPC57797
Intermediate Similarity	0.7074	NPC76565
Intermediate Similarity	0.7069	NPC27324
Intermediate Similarity	0.7069	NPC268676
Intermediate Similarity	0.7067	NPC243058
Intermediate Similarity	0.7067	NPC322064
Intermediate Similarity	0.7067	NPC204491
Intermediate Similarity	0.7067	NPC203614
Intermediate Similarity	0.7067	NPC3207
Intermediate Similarity	0.7067	NPC476114
Intermediate Similarity	0.7064	NPC473187
Intermediate Similarity	0.7061	NPC2395
Intermediate Similarity	0.7059	NPC258062
Intermediate Similarity	0.7059	NPC127677
Intermediate Similarity	0.7059	NPC39679
Intermediate Similarity	0.7059	NPC191310
Intermediate Similarity	0.7056	NPC124029
Intermediate Similarity	0.7056	NPC202812
Intermediate Similarity	0.7056	NPC476491
Intermediate Similarity	0.7056	NPC85066
Intermediate Similarity	0.7056	NPC57690
Intermediate Similarity	0.7056	NPC181502
Intermediate Similarity	0.7054	NPC472291
Intermediate Similarity	0.7054	NPC267965
Intermediate Similarity	0.7054	NPC89508
Intermediate Similarity	0.7051	NPC237702
Intermediate Similarity	0.7048	NPC52254
Intermediate Similarity	0.7046	NPC472207
Intermediate Similarity	0.7043	NPC235885
Intermediate Similarity	0.7039	NPC473689
Intermediate Similarity	0.7039	NPC292416
Intermediate Similarity	0.7039	NPC150698
Intermediate Similarity	0.7039	NPC96801
Intermediate Similarity	0.7035	NPC249428
Intermediate Similarity	0.7034	NPC285343
Intermediate Similarity	0.7033	NPC207851
Intermediate Similarity	0.7033	NPC203635
Intermediate Similarity	0.7032	NPC476115
Intermediate Similarity	0.7031	NPC477788
Intermediate Similarity	0.7028	NPC314333
Intermediate Similarity	0.7027	NPC271862
Intermediate Similarity	0.7027	NPC477548
Intermediate Similarity	0.7027	NPC162860
Intermediate Similarity	0.7026	NPC475362
Intermediate Similarity	0.7024	NPC329688
Intermediate Similarity	0.7024	NPC189812
Intermediate Similarity	0.7023	NPC472293
Intermediate Similarity	0.7022	NPC477979
Intermediate Similarity	0.7021	NPC475406
Intermediate Similarity	0.7021	NPC475426
Intermediate Similarity	0.7021	NPC475619

Drug Structure

NPD7878 OpenBabel08211712032D 48 51 0 0 1 0 0 0 0 0999 V2000 -2.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 2.5316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3511 3.2361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9334 3.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.1871 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -0.5909 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 -7.0154 -2.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 4.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 4.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 0.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 4.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 4.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 4.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 22 2 0 0 0 0 9 15 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 24 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 16 1 1 0 0 0 27 39 1 0 0 0 0 28 18 1 1 0 0 0 28 40 1 0 0 0 0 29 41 2 0 0 0 0 29 42 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 37 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 43 2 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003058
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	588.26
ALogP	-1.8085
MLogP	4.21
XLogP	6.791
HDA	8
HBD	5
Rotatable Bonds	21
TPSA	132.02
RO5 Violation	2