NPASS drugs

Drug Information

Drug ID:	NPD8479
Drug Name:	Minopafant
Molecular Formula:	C46H72N4O9
Canonical SMILES:	CCCCCCCCCCCCCCCCCCN=C(OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(C(=O)c1ccccc1OC)Cc1cccc[n+]1CC)OC)O
Standard InCHI:	InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1
Standard InCHIKey:	HGOAIWZFTWACBD-RRHRGVEJSA-O
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8479

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	266
0.1-0.2	1562
0.2-0.3	7102
0.3-0.4	5623
0.4-0.5	9448
0.5-0.6	5598
0.6-0.7	1122
0.7-0.8	169
0.8-0.85	0
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	0.786	NPC316224
Intermediate Similarity	0.7636	NPC314270
Intermediate Similarity	0.7602	NPC313804
Intermediate Similarity	0.7602	NPC315804
Intermediate Similarity	0.7576	NPC477585
Intermediate Similarity	0.7576	NPC477590
Intermediate Similarity	0.7576	NPC477586
Intermediate Similarity	0.7576	NPC477588
Intermediate Similarity	0.7563	NPC472435
Intermediate Similarity	0.7542	NPC472436
Intermediate Similarity	0.7522	NPC186351
Intermediate Similarity	0.7489	NPC477587
Intermediate Similarity	0.7489	NPC128115
Intermediate Similarity	0.7489	NPC477589
Intermediate Similarity	0.7419	NPC193238
Intermediate Similarity	0.7376	NPC236668
Intermediate Similarity	0.7352	NPC174672
Intermediate Similarity	0.7342	NPC146976
Intermediate Similarity	0.7331	NPC75179
Intermediate Similarity	0.7319	NPC99891
Intermediate Similarity	0.73	NPC472434
Intermediate Similarity	0.729	NPC127085
Intermediate Similarity	0.7257	NPC54066
Intermediate Similarity	0.7253	NPC253675
Intermediate Similarity	0.7248	NPC289086
Intermediate Similarity	0.7237	NPC322482
Intermediate Similarity	0.7232	NPC152768
Intermediate Similarity	0.7232	NPC148183
Intermediate Similarity	0.7227	NPC287208
Intermediate Similarity	0.7215	NPC309498
Intermediate Similarity	0.7212	NPC168209
Intermediate Similarity	0.7195	NPC174758
Intermediate Similarity	0.7179	NPC170751
Intermediate Similarity	0.7176	NPC123395
Intermediate Similarity	0.7175	NPC296482
Intermediate Similarity	0.7175	NPC53069
Intermediate Similarity	0.7175	NPC202768
Intermediate Similarity	0.7169	NPC210256
Intermediate Similarity	0.7169	NPC16452
Intermediate Similarity	0.7169	NPC36229
Intermediate Similarity	0.7169	NPC476581
Intermediate Similarity	0.7166	NPC328928
Intermediate Similarity	0.7166	NPC471978
Intermediate Similarity	0.7162	NPC470020
Intermediate Similarity	0.7161	NPC474183
Intermediate Similarity	0.7161	NPC166722
Intermediate Similarity	0.7155	NPC148896
Intermediate Similarity	0.7155	NPC471013
Intermediate Similarity	0.7155	NPC180668
Intermediate Similarity	0.7154	NPC473833
Intermediate Similarity	0.7149	NPC82548
Intermediate Similarity	0.7143	NPC316181
Intermediate Similarity	0.7143	NPC74562
Intermediate Similarity	0.7143	NPC151781
Intermediate Similarity	0.7137	NPC22481
Intermediate Similarity	0.7136	NPC472286
Intermediate Similarity	0.7136	NPC472287
Intermediate Similarity	0.7131	NPC478045
Intermediate Similarity	0.7131	NPC53255
Intermediate Similarity	0.7131	NPC85879
Intermediate Similarity	0.7131	NPC326930
Intermediate Similarity	0.7131	NPC475301
Intermediate Similarity	0.7125	NPC107123
Intermediate Similarity	0.7118	NPC243633
Intermediate Similarity	0.7118	NPC210434
Intermediate Similarity	0.7118	NPC235364
Intermediate Similarity	0.7118	NPC175150
Intermediate Similarity	0.711	NPC328559
Intermediate Similarity	0.7106	NPC327769
Intermediate Similarity	0.7105	NPC472099
Intermediate Similarity	0.7105	NPC477901
Intermediate Similarity	0.7104	NPC316403
Intermediate Similarity	0.7102	NPC13603
Intermediate Similarity	0.7101	NPC119134
Intermediate Similarity	0.71	NPC473506
Intermediate Similarity	0.7098	NPC112206
Intermediate Similarity	0.7098	NPC202605
Intermediate Similarity	0.7098	NPC111732
Intermediate Similarity	0.7098	NPC264176
Intermediate Similarity	0.7098	NPC472098
Intermediate Similarity	0.7087	NPC76565
Intermediate Similarity	0.7087	NPC57797
Intermediate Similarity	0.7087	NPC250807
Intermediate Similarity	0.7082	NPC278525
Intermediate Similarity	0.7082	NPC24019
Intermediate Similarity	0.708	NPC471979
Intermediate Similarity	0.7079	NPC471178
Intermediate Similarity	0.7076	NPC108342
Intermediate Similarity	0.7069	NPC328186
Intermediate Similarity	0.7069	NPC475631
Intermediate Similarity	0.7069	NPC477787
Intermediate Similarity	0.7069	NPC87152
Intermediate Similarity	0.7069	NPC228377
Intermediate Similarity	0.7069	NPC122968
Intermediate Similarity	0.7069	NPC475600
Intermediate Similarity	0.7069	NPC476110
Intermediate Similarity	0.7065	NPC471177
Intermediate Similarity	0.7065	NPC124542
Intermediate Similarity	0.7065	NPC59779
Intermediate Similarity	0.7061	NPC472555
Intermediate Similarity	0.7056	NPC477899
Intermediate Similarity	0.7056	NPC477902
Intermediate Similarity	0.7056	NPC26881
Intermediate Similarity	0.7056	NPC475137
Intermediate Similarity	0.7056	NPC475498
Intermediate Similarity	0.7056	NPC473850
Intermediate Similarity	0.7056	NPC477900
Intermediate Similarity	0.7051	NPC324245
Intermediate Similarity	0.7051	NPC477906
Intermediate Similarity	0.7051	NPC320748
Intermediate Similarity	0.7048	NPC477908
Intermediate Similarity	0.7048	NPC207851
Intermediate Similarity	0.7048	NPC162812
Intermediate Similarity	0.7048	NPC206343
Intermediate Similarity	0.7046	NPC182907
Intermediate Similarity	0.7046	NPC184680
Intermediate Similarity	0.7046	NPC189903
Intermediate Similarity	0.7045	NPC317572
Intermediate Similarity	0.7043	NPC477788
Intermediate Similarity	0.7043	NPC478141
Intermediate Similarity	0.7043	NPC216612
Intermediate Similarity	0.7043	NPC477911
Intermediate Similarity	0.704	NPC472752
Intermediate Similarity	0.7039	NPC475644
Intermediate Similarity	0.7039	NPC471977
Intermediate Similarity	0.7039	NPC471190
Intermediate Similarity	0.7039	NPC470486
Intermediate Similarity	0.7039	NPC246381
Intermediate Similarity	0.7037	NPC10904
Intermediate Similarity	0.7035	NPC264674
Intermediate Similarity	0.7032	NPC32451
Intermediate Similarity	0.7032	NPC31930
Intermediate Similarity	0.7029	NPC210296
Intermediate Similarity	0.7027	NPC313189
Intermediate Similarity	0.7026	NPC319232
Intermediate Similarity	0.7026	NPC24370
Intermediate Similarity	0.7024	NPC14651
Intermediate Similarity	0.7024	NPC121658
Intermediate Similarity	0.7022	NPC96405
Intermediate Similarity	0.7022	NPC171409
Intermediate Similarity	0.7022	NPC292517
Intermediate Similarity	0.7022	NPC318299
Intermediate Similarity	0.7022	NPC476467
Intermediate Similarity	0.7021	NPC471004
Intermediate Similarity	0.702	NPC471015
Intermediate Similarity	0.7018	NPC160127
Intermediate Similarity	0.7018	NPC476582
Intermediate Similarity	0.7018	NPC50997
Intermediate Similarity	0.7018	NPC4071
Intermediate Similarity	0.7018	NPC62367
Intermediate Similarity	0.7018	NPC476578
Intermediate Similarity	0.7017	NPC470785
Intermediate Similarity	0.7014	NPC264166
Intermediate Similarity	0.7014	NPC274291
Intermediate Similarity	0.7014	NPC329708
Intermediate Similarity	0.7014	NPC118832
Intermediate Similarity	0.7014	NPC47059
Intermediate Similarity	0.7014	NPC295158
Intermediate Similarity	0.7014	NPC165349
Intermediate Similarity	0.7009	NPC269367
Intermediate Similarity	0.7009	NPC290689
Intermediate Similarity	0.7004	NPC477907
Intermediate Similarity	0.7004	NPC274982
Intermediate Similarity	0.7004	NPC42678
Intermediate Similarity	0.7004	NPC477549
Intermediate Similarity	0.7004	NPC477909
Intermediate Similarity	0.7	NPC477903
Intermediate Similarity	0.7	NPC477912
Intermediate Similarity	0.7	NPC72905
Remote Similarity	0.6996	NPC146824
Remote Similarity	0.6996	NPC124029
Remote Similarity	0.6996	NPC211920
Remote Similarity	0.6992	NPC323752
Remote Similarity	0.6991	NPC317752
Remote Similarity	0.6987	NPC301368
Remote Similarity	0.6987	NPC216428
Remote Similarity	0.6987	NPC84815
Remote Similarity	0.6986	NPC79223
Remote Similarity	0.6986	NPC477019
Remote Similarity	0.6983	NPC233727
Remote Similarity	0.6983	NPC475533
Remote Similarity	0.698	NPC177404
Remote Similarity	0.6979	NPC292416
Remote Similarity	0.6979	NPC473689
Remote Similarity	0.6979	NPC316841
Remote Similarity	0.6979	NPC475596
Remote Similarity	0.6979	NPC475303
Remote Similarity	0.6977	NPC56170
Remote Similarity	0.6977	NPC133140
Remote Similarity	0.6977	NPC195268
Remote Similarity	0.6976	NPC476518
Remote Similarity	0.6974	NPC471016
Remote Similarity	0.6966	NPC475362
Remote Similarity	0.6962	NPC35208
Remote Similarity	0.6962	NPC90875
Remote Similarity	0.6962	NPC475426
Remote Similarity	0.696	NPC4421
Remote Similarity	0.6955	NPC475315
Remote Similarity	0.6955	NPC324619
Remote Similarity	0.6953	NPC148860

Drug Structure

NPD8479 OpenBabel08211713032D 60 62 0 0 1 0 0 0 0 0999 V2000 -25.1147 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -25.1147 1.5000 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 -24.2487 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3827 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5167 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6506 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7846 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9186 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0526 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1865 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3205 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4545 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 1.5000 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 1.7321 -0.0000 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 -12.1244 2.0000 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 -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 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -5.1962 -3.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 2 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 -0.0000 -0.0000 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 -9.5263 1.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 5 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 38 2 0 0 0 0 27 41 2 0 0 0 0 28 42 2 0 0 0 0 29 33 1 0 0 0 0 29 39 1 0 0 0 0 30 34 1 0 0 0 0 30 39 1 0 0 0 0 31 47 1 0 0 0 0 32 48 2 0 0 0 0 33 49 1 0 0 0 0 34 49 1 0 0 0 0 35 38 1 0 0 0 0 35 50 1 0 0 0 0 36 57 1 0 0 0 0 37 40 1 0 0 0 0 37 58 1 0 0 0 0 38 48 1 0 0 0 0 39 59 1 0 0 0 0 40 36 1 6 0 0 0 40 55 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 56 1 0 0 0 0 43 50 1 0 0 0 0 43 51 2 0 0 0 0 44 47 2 3 0 0 0 44 52 1 0 0 0 0 44 59 1 0 0 0 0 45 49 1 0 0 0 0 45 53 2 0 0 0 0 45 57 1 0 0 0 0 46 50 1 0 0 0 0 46 54 2 0 0 0 0 46 58 1 0 0 0 0 52 60 1 0 0 0 0 M CHG 1 48 1 M END $$$$

External Identifiers

TTD	DIB000318
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	825.54
ALogP	-6.4052
MLogP	5.09
XLogP	13.775
HDA	11
HBD	1
Rotatable Bonds	39
TPSA	140.31
RO5 Violation	3