NPASS drugs

Drug Information

Drug ID:	NPD7885
Drug Name:	Biricodar Dicitrate
Molecular Formula:	C34H41N3O7.2C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)O)(CC(=O)O)O.COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1
Standard InCHI:	InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;27-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;213H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1
Standard InCHIKey:	VDMKJSJJXQDICL-ZXVJYWQYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7885

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	339
0.1-0.2	1732
0.2-0.3	6602
0.3-0.4	6101
0.4-0.5	6295
0.5-0.6	8595
0.6-0.7	1035
0.7-0.8	186
0.8-0.85	5
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	0.8095	NPC90875
Intermediate Similarity	0.8063	NPC146976
Intermediate Similarity	0.8044	NPC54066
Intermediate Similarity	0.8018	NPC236668
Intermediate Similarity	0.8009	NPC233334
Intermediate Similarity	0.7953	NPC127085
Intermediate Similarity	0.7924	NPC119134
Intermediate Similarity	0.7922	NPC24019
Intermediate Similarity	0.7899	NPC124313
Intermediate Similarity	0.789	NPC84164
Intermediate Similarity	0.789	NPC207283
Intermediate Similarity	0.7857	NPC15406
Intermediate Similarity	0.7737	NPC183537
Intermediate Similarity	0.7733	NPC191489
Intermediate Similarity	0.7722	NPC189903
Intermediate Similarity	0.7722	NPC182907
Intermediate Similarity	0.7679	NPC108342
Intermediate Similarity	0.7664	NPC77878
Intermediate Similarity	0.7662	NPC210434
Intermediate Similarity	0.7658	NPC210256
Intermediate Similarity	0.7645	NPC107123
Intermediate Similarity	0.7627	NPC471004
Intermediate Similarity	0.7617	NPC91125
Intermediate Similarity	0.761	NPC88923
Intermediate Similarity	0.761	NPC100734
Intermediate Similarity	0.761	NPC315634
Intermediate Similarity	0.7597	NPC26881
Intermediate Similarity	0.7595	NPC22481
Intermediate Similarity	0.7542	NPC166722
Intermediate Similarity	0.7521	NPC477900
Intermediate Similarity	0.7521	NPC477899
Intermediate Similarity	0.7511	NPC235364
Intermediate Similarity	0.75	NPC477901
Intermediate Similarity	0.749	NPC253675
Intermediate Similarity	0.7479	NPC210296
Intermediate Similarity	0.7468	NPC278525
Intermediate Similarity	0.7449	NPC137353
Intermediate Similarity	0.7448	NPC96584
Intermediate Similarity	0.7448	NPC255800
Intermediate Similarity	0.7437	NPC201508
Intermediate Similarity	0.7437	NPC477906
Intermediate Similarity	0.7418	NPC316224
Intermediate Similarity	0.7412	NPC290689
Intermediate Similarity	0.741	NPC284685
Intermediate Similarity	0.74	NPC318068
Intermediate Similarity	0.7391	NPC328928
Intermediate Similarity	0.7371	NPC477908
Intermediate Similarity	0.7371	NPC206343
Intermediate Similarity	0.7345	NPC289086
Intermediate Similarity	0.7341	NPC129897
Intermediate Similarity	0.7336	NPC470020
Intermediate Similarity	0.7328	NPC207531
Intermediate Similarity	0.7328	NPC475315
Intermediate Similarity	0.7328	NPC324619
Intermediate Similarity	0.7319	NPC477903
Intermediate Similarity	0.7311	NPC186351
Intermediate Similarity	0.7308	NPC472555
Intermediate Similarity	0.7298	NPC270515
Intermediate Similarity	0.7292	NPC476999
Intermediate Similarity	0.7288	NPC477911
Intermediate Similarity	0.7288	NPC216612
Intermediate Similarity	0.7287	NPC473639
Intermediate Similarity	0.7287	NPC475533
Intermediate Similarity	0.7284	NPC4421
Intermediate Similarity	0.7284	NPC264674
Intermediate Similarity	0.7281	NPC193238
Intermediate Similarity	0.7277	NPC4071
Intermediate Similarity	0.7277	NPC476582
Intermediate Similarity	0.7277	NPC476578
Intermediate Similarity	0.7265	NPC314270
Intermediate Similarity	0.7265	NPC6576
Intermediate Similarity	0.7265	NPC473115
Intermediate Similarity	0.7265	NPC319556
Intermediate Similarity	0.7265	NPC212768
Intermediate Similarity	0.7265	NPC473089
Intermediate Similarity	0.7265	NPC75600
Intermediate Similarity	0.7265	NPC158020
Intermediate Similarity	0.7257	NPC322482
Intermediate Similarity	0.7253	NPC477909
Intermediate Similarity	0.7253	NPC42678
Intermediate Similarity	0.7253	NPC477907
Intermediate Similarity	0.7251	NPC471015
Intermediate Similarity	0.7247	NPC471013
Intermediate Similarity	0.7247	NPC180668
Intermediate Similarity	0.7247	NPC148896
Intermediate Similarity	0.7244	NPC473833
Intermediate Similarity	0.724	NPC133140
Intermediate Similarity	0.724	NPC195268
Intermediate Similarity	0.7238	NPC211920
Intermediate Similarity	0.7238	NPC124029
Intermediate Similarity	0.7222	NPC53255
Intermediate Similarity	0.7222	NPC85879
Intermediate Similarity	0.7222	NPC475301
Intermediate Similarity	0.7222	NPC326930
Intermediate Similarity	0.7216	NPC215837
Intermediate Similarity	0.7202	NPC327769
Intermediate Similarity	0.72	NPC10904
Intermediate Similarity	0.72	NPC134637
Intermediate Similarity	0.7194	NPC13603
Intermediate Similarity	0.7193	NPC36229
Intermediate Similarity	0.7193	NPC476581
Intermediate Similarity	0.7193	NPC16452
Intermediate Similarity	0.7191	NPC62367
Intermediate Similarity	0.719	NPC476429
Intermediate Similarity	0.7173	NPC477912
Intermediate Similarity	0.7166	NPC72905
Intermediate Similarity	0.7161	NPC301368
Intermediate Similarity	0.7161	NPC84815
Intermediate Similarity	0.7161	NPC216428
Intermediate Similarity	0.7155	NPC477902
Intermediate Similarity	0.7155	NPC328154
Intermediate Similarity	0.7149	NPC150698
Intermediate Similarity	0.7149	NPC96801
Intermediate Similarity	0.7143	NPC477788
Intermediate Similarity	0.7143	NPC127026
Intermediate Similarity	0.7143	NPC127720
Intermediate Similarity	0.7137	NPC188400
Intermediate Similarity	0.7137	NPC75179
Intermediate Similarity	0.7131	NPC170751
Intermediate Similarity	0.713	NPC313189
Intermediate Similarity	0.7126	NPC148889
Intermediate Similarity	0.7125	NPC148860
Intermediate Similarity	0.7125	NPC470018
Intermediate Similarity	0.7124	NPC111732
Intermediate Similarity	0.7124	NPC123395
Intermediate Similarity	0.7124	NPC318299
Intermediate Similarity	0.7119	NPC49547
Intermediate Similarity	0.7119	NPC473822
Intermediate Similarity	0.7118	NPC264166
Intermediate Similarity	0.7118	NPC274291
Intermediate Similarity	0.7118	NPC165349
Intermediate Similarity	0.7118	NPC118832
Intermediate Similarity	0.7118	NPC329708
Intermediate Similarity	0.7118	NPC47059
Intermediate Similarity	0.7113	NPC471980
Intermediate Similarity	0.7106	NPC30570
Intermediate Similarity	0.7104	NPC470042
Intermediate Similarity	0.7095	NPC475601
Intermediate Similarity	0.7095	NPC74575
Intermediate Similarity	0.7094	NPC317752
Intermediate Similarity	0.7089	NPC315804
Intermediate Similarity	0.7089	NPC313804
Intermediate Similarity	0.7078	NPC217176
Intermediate Similarity	0.7076	NPC6981
Intermediate Similarity	0.7076	NPC471016
Intermediate Similarity	0.7071	NPC122463
Intermediate Similarity	0.7069	NPC48042
Intermediate Similarity	0.7069	NPC472550
Intermediate Similarity	0.7069	NPC304179
Intermediate Similarity	0.7063	NPC203373
Intermediate Similarity	0.7061	NPC31930
Intermediate Similarity	0.7054	NPC471978
Intermediate Similarity	0.7054	NPC473506
Intermediate Similarity	0.7052	NPC1608
Intermediate Similarity	0.7051	NPC53069
Intermediate Similarity	0.7051	NPC202768
Intermediate Similarity	0.7051	NPC296482
Intermediate Similarity	0.7051	NPC472553
Intermediate Similarity	0.7046	NPC187494
Intermediate Similarity	0.7046	NPC294579
Intermediate Similarity	0.7046	NPC144779
Intermediate Similarity	0.7038	NPC471979
Intermediate Similarity	0.7034	NPC470306
Intermediate Similarity	0.7028	NPC166712
Intermediate Similarity	0.7027	NPC132385
Intermediate Similarity	0.7025	NPC122968
Intermediate Similarity	0.7025	NPC477787
Intermediate Similarity	0.7025	NPC87152
Intermediate Similarity	0.7025	NPC228377
Intermediate Similarity	0.7025	NPC475631
Intermediate Similarity	0.7025	NPC475600
Intermediate Similarity	0.7025	NPC476110
Intermediate Similarity	0.7025	NPC328186
Intermediate Similarity	0.7021	NPC165837
Intermediate Similarity	0.702	NPC172222
Intermediate Similarity	0.702	NPC472435
Intermediate Similarity	0.7018	NPC477019
Intermediate Similarity	0.7016	NPC253482
Intermediate Similarity	0.7012	NPC21638
Intermediate Similarity	0.7009	NPC40919
Intermediate Similarity	0.7009	NPC470189
Intermediate Similarity	0.7008	NPC316841
Intermediate Similarity	0.7008	NPC475303
Intermediate Similarity	0.7008	NPC475596
Intermediate Similarity	0.7004	NPC162812
Intermediate Similarity	0.7004	NPC475408
Intermediate Similarity	0.7004	NPC476995
Intermediate Similarity	0.7004	NPC472436
Intermediate Similarity	0.7004	NPC471014
Intermediate Similarity	0.7	NPC142385
Intermediate Similarity	0.7	NPC475648
Remote Similarity	0.6996	NPC471190
Remote Similarity	0.6996	NPC475644
Remote Similarity	0.6996	NPC470486
Remote Similarity	0.6996	NPC471977
Remote Similarity	0.6996	NPC246381
Remote Similarity	0.6996	NPC472752
Remote Similarity	0.6992	NPC34770
Remote Similarity	0.6992	NPC319128
Remote Similarity	0.6992	NPC228331

Drug Structure

NPD7885 OpenBabel08211712032D 78 79 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7583 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7583 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2583 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1244 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -9.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -10.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2583 -4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9904 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -9.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -10.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 35 2 0 0 0 0 18 36 2 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 30 2 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 26 31 1 0 0 0 0 27 44 1 0 0 0 0 28 34 1 6 0 0 0 28 37 1 0 0 0 0 29 32 2 0 0 0 0 29 41 1 0 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 31 33 1 0 0 0 0 31 38 2 0 0 0 0 32 43 1 0 0 0 0 33 37 1 0 0 0 0 33 39 2 0 0 0 0 34 40 2 0 0 0 0 34 44 1 0 0 0 0 45 47 1 0 0 0 0 45 50 1 0 0 0 0 46 48 1 0 0 0 0 46 50 1 0 0 0 0 47 51 2 0 0 0 0 47 52 1 0 0 0 0 48 53 2 0 0 0 0 48 54 1 0 0 0 0 49 50 1 0 0 0 0 49 55 2 0 0 0 0 49 56 1 0 0 0 0 50 57 1 0 0 0 0 52 71 1 0 0 0 0 54 72 1 0 0 0 0 56 73 1 0 0 0 0 57 74 1 0 0 0 0 58 60 1 0 0 0 0 58 63 1 0 0 0 0 59 61 1 0 0 0 0 59 63 1 0 0 0 0 60 64 2 0 0 0 0 60 65 1 0 0 0 0 61 66 2 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 68 2 0 0 0 0 62 69 1 0 0 0 0 63 70 1 0 0 0 0 65 75 1 0 0 0 0 67 76 1 0 0 0 0 69 77 1 0 0 0 0 70 78 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB04851
ChEMBL	CHEMBL2104406
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03128
PubChem CID
ChEBI
CAS Number	174254-13-8

Drug Properties

Molecular Weight	603.29
ALogP	-3.2322
MLogP	4.1
XLogP	4.9
HDA	7
HBD	0
Rotatable Bonds	20
TPSA	117.15
RO5 Violation	1