NPASS drugs

Drug Information

Drug ID:	NPD8097
Drug Name:	Talaporfin
Molecular Formula:	C38H41N5O9
Canonical SMILES:	CCC1=C(C)C2=N/C/1=Cc1[nH]c(c(c1C)C(=O)O)/C(=C/1N=C(/C=c/3[nH]/c(=C2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)O)C)/CC(=N[C@H](C(=O)O)CC(=O)O)O
Standard InCHI:	InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-/t18-,22-,30-/m0/s1
Standard InCHIKey:	VSEIDZLLWQQJGK-WSUYNKMOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8097

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	298
0.1-0.2	1765
0.2-0.3	9107
0.3-0.4	13359
0.4-0.5	3360
0.5-0.6	1794
0.6-0.7	1134
0.7-0.8	64
0.8-0.85	5
0.85-0.9	4
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	0.8856	NPC85702
High Similarity	0.8711	NPC195457
High Similarity	0.8706	NPC473493
High Similarity	0.8607	NPC187255
Intermediate Similarity	0.8458	NPC257175
Intermediate Similarity	0.8443	NPC268676
Intermediate Similarity	0.8443	NPC27324
Intermediate Similarity	0.8287	NPC475619
Intermediate Similarity	0.8	NPC287795
Intermediate Similarity	0.7857	NPC82370
Intermediate Similarity	0.7708	NPC46359
Intermediate Similarity	0.7656	NPC326479
Intermediate Similarity	0.7546	NPC36405
Intermediate Similarity	0.7512	NPC469743
Intermediate Similarity	0.75	NPC26491
Intermediate Similarity	0.7488	NPC141454
Intermediate Similarity	0.7466	NPC229893
Intermediate Similarity	0.7452	NPC131887
Intermediate Similarity	0.7402	NPC221873
Intermediate Similarity	0.7358	NPC165599
Intermediate Similarity	0.7353	NPC278434
Intermediate Similarity	0.7346	NPC471944
Intermediate Similarity	0.7336	NPC244741
Intermediate Similarity	0.7336	NPC15801
Intermediate Similarity	0.7294	NPC31700
Intermediate Similarity	0.7286	NPC67288
Intermediate Similarity	0.7273	NPC312645
Intermediate Similarity	0.7273	NPC472285
Intermediate Similarity	0.7257	NPC33949
Intermediate Similarity	0.7251	NPC293917
Intermediate Similarity	0.7233	NPC321708
Intermediate Similarity	0.7215	NPC89508
Intermediate Similarity	0.7205	NPC70155
Intermediate Similarity	0.7204	NPC306376
Intermediate Similarity	0.7191	NPC178858
Intermediate Similarity	0.7175	NPC276657
Intermediate Similarity	0.7163	NPC132539
Intermediate Similarity	0.7162	NPC264285
Intermediate Similarity	0.715	NPC476073
Intermediate Similarity	0.7149	NPC74969
Intermediate Similarity	0.7143	NPC474896
Intermediate Similarity	0.7136	NPC160381
Intermediate Similarity	0.7124	NPC476818
Intermediate Similarity	0.7118	NPC267853
Intermediate Similarity	0.7116	NPC134848
Intermediate Similarity	0.7115	NPC83111
Intermediate Similarity	0.7111	NPC31097
Intermediate Similarity	0.7111	NPC16352
Intermediate Similarity	0.71	NPC325976
Intermediate Similarity	0.7095	NPC472295
Intermediate Similarity	0.7095	NPC269886
Intermediate Similarity	0.7095	NPC81802
Intermediate Similarity	0.7095	NPC472210
Intermediate Similarity	0.7095	NPC247735
Intermediate Similarity	0.7094	NPC219336
Intermediate Similarity	0.7091	NPC110182
Intermediate Similarity	0.7087	NPC244897
Intermediate Similarity	0.7081	NPC138370
Intermediate Similarity	0.7062	NPC276517
Intermediate Similarity	0.7059	NPC229348
Intermediate Similarity	0.7056	NPC214428
Intermediate Similarity	0.7044	NPC217372
Intermediate Similarity	0.7044	NPC183662
Intermediate Similarity	0.7044	NPC111275
Intermediate Similarity	0.7044	NPC15573
Intermediate Similarity	0.7042	NPC171317
Intermediate Similarity	0.7037	NPC476098
Intermediate Similarity	0.7028	NPC472293
Intermediate Similarity	0.7027	NPC474412
Intermediate Similarity	0.7026	NPC316411
Intermediate Similarity	0.7022	NPC272174
Intermediate Similarity	0.7018	NPC54420
Intermediate Similarity	0.7005	NPC314648
Remote Similarity	0.6996	NPC469928
Remote Similarity	0.6995	NPC267885
Remote Similarity	0.6995	NPC227582
Remote Similarity	0.6991	NPC193761
Remote Similarity	0.6991	NPC476874
Remote Similarity	0.6982	NPC267965
Remote Similarity	0.6982	NPC472291
Remote Similarity	0.6977	NPC252338
Remote Similarity	0.6972	NPC277350
Remote Similarity	0.6971	NPC235684
Remote Similarity	0.6971	NPC153400
Remote Similarity	0.6967	NPC67551
Remote Similarity	0.6967	NPC472292
Remote Similarity	0.6955	NPC271862
Remote Similarity	0.6955	NPC478083
Remote Similarity	0.6955	NPC162860
Remote Similarity	0.6952	NPC314333
Remote Similarity	0.6952	NPC329858
Remote Similarity	0.6951	NPC477979
Remote Similarity	0.6946	NPC107836
Remote Similarity	0.6946	NPC149155
Remote Similarity	0.6946	NPC203468
Remote Similarity	0.6946	NPC110500
Remote Similarity	0.6943	NPC24370
Remote Similarity	0.6943	NPC319232
Remote Similarity	0.6943	NPC214142
Remote Similarity	0.694	NPC132329
Remote Similarity	0.6937	NPC75634
Remote Similarity	0.6937	NPC87856
Remote Similarity	0.6937	NPC151976
Remote Similarity	0.6935	NPC476118
Remote Similarity	0.6934	NPC192306
Remote Similarity	0.6934	NPC267343
Remote Similarity	0.693	NPC241024
Remote Similarity	0.693	NPC472297
Remote Similarity	0.693	NPC472296
Remote Similarity	0.6929	NPC14812
Remote Similarity	0.6927	NPC126709
Remote Similarity	0.6927	NPC248041
Remote Similarity	0.6927	NPC283219
Remote Similarity	0.6927	NPC473376
Remote Similarity	0.6926	NPC95240
Remote Similarity	0.6926	NPC326363
Remote Similarity	0.6923	NPC234999
Remote Similarity	0.6923	NPC309845
Remote Similarity	0.692	NPC330009
Remote Similarity	0.692	NPC204491
Remote Similarity	0.692	NPC203614
Remote Similarity	0.692	NPC132211
Remote Similarity	0.6916	NPC2395
Remote Similarity	0.6913	NPC261251
Remote Similarity	0.6913	NPC34580
Remote Similarity	0.6913	NPC124920
Remote Similarity	0.6913	NPC304307
Remote Similarity	0.6913	NPC192712
Remote Similarity	0.6913	NPC118559
Remote Similarity	0.6912	NPC137589
Remote Similarity	0.6912	NPC57398
Remote Similarity	0.691	NPC284888
Remote Similarity	0.6909	NPC39679
Remote Similarity	0.6909	NPC266249
Remote Similarity	0.6908	NPC117027
Remote Similarity	0.6903	NPC269270
Remote Similarity	0.6901	NPC202812
Remote Similarity	0.69	NPC235885
Remote Similarity	0.6898	NPC213308
Remote Similarity	0.6898	NPC315491
Remote Similarity	0.6898	NPC45459
Remote Similarity	0.6897	NPC315062
Remote Similarity	0.6893	NPC469896
Remote Similarity	0.6893	NPC91179
Remote Similarity	0.6887	NPC55493
Remote Similarity	0.6883	NPC100547
Remote Similarity	0.6883	NPC194740
Remote Similarity	0.6878	NPC478158
Remote Similarity	0.6878	NPC223791
Remote Similarity	0.6878	NPC107077
Remote Similarity	0.6875	NPC478157
Remote Similarity	0.6875	NPC118228
Remote Similarity	0.6872	NPC154339
Remote Similarity	0.6872	NPC329982
Remote Similarity	0.6872	NPC14686
Remote Similarity	0.6867	NPC207686
Remote Similarity	0.6867	NPC321592
Remote Similarity	0.6867	NPC54803
Remote Similarity	0.6864	NPC270918
Remote Similarity	0.6864	NPC314297
Remote Similarity	0.6864	NPC315545
Remote Similarity	0.6864	NPC321428
Remote Similarity	0.6864	NPC477065
Remote Similarity	0.6861	NPC118940
Remote Similarity	0.6861	NPC475778
Remote Similarity	0.6858	NPC477714
Remote Similarity	0.6854	NPC304203
Remote Similarity	0.6853	NPC223409
Remote Similarity	0.6853	NPC322135
Remote Similarity	0.6853	NPC472844
Remote Similarity	0.6851	NPC57453
Remote Similarity	0.6847	NPC123839
Remote Similarity	0.6842	NPC473317
Remote Similarity	0.6842	NPC311282
Remote Similarity	0.684	NPC476491
Remote Similarity	0.6835	NPC474116
Remote Similarity	0.6835	NPC162730
Remote Similarity	0.6833	NPC258062
Remote Similarity	0.6833	NPC127677
Remote Similarity	0.683	NPC317752
Remote Similarity	0.6829	NPC74619
Remote Similarity	0.6828	NPC74360
Remote Similarity	0.6827	NPC243058
Remote Similarity	0.6825	NPC213629
Remote Similarity	0.6825	NPC473666
Remote Similarity	0.6825	NPC175474
Remote Similarity	0.6824	NPC14288
Remote Similarity	0.6818	NPC315638
Remote Similarity	0.6818	NPC313345
Remote Similarity	0.6818	NPC314855
Remote Similarity	0.6818	NPC313796
Remote Similarity	0.6816	NPC87413
Remote Similarity	0.6814	NPC314603
Remote Similarity	0.681	NPC62749
Remote Similarity	0.6806	NPC102008
Remote Similarity	0.6806	NPC52557
Remote Similarity	0.6804	NPC98715
Remote Similarity	0.6796	NPC14113
Remote Similarity	0.6796	NPC145885
Remote Similarity	0.6796	NPC84827

Drug Structure

NPD8097 OpenBabel08211713002D 59 63 0 0 1 0 0 0 0 0999 V2000 -0.3512 -5.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7501 1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.0014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3009 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4622 2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 4.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 -1.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 2.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.7516 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 -0.6131 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 1.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 4.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 5.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 5.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 2.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 3.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 6.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 5.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 2.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 28 2 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 5 1 1 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 34 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 9 1 6 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 25 40 2 0 0 0 0 26 42 2 0 0 0 0 27 43 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 15 1 6 0 0 0 30 37 1 0 0 0 0 30 41 1 0 0 0 0 31 41 2 3 0 0 0 31 44 1 0 0 0 0 32 45 2 0 0 0 0 32 46 1 0 0 0 0 33 47 2 0 0 0 0 33 48 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 49 2 0 0 0 0 37 50 1 0 0 0 0 38 51 2 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 43 54 1 0 0 0 0 44 55 1 0 0 0 0 46 56 1 0 0 0 0 48 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	711.29
ALogP	1.1656
MLogP	4.1
XLogP	3.948
HDA	14
HBD	7
Rotatable Bonds	22
TPSA	239.15
RO5 Violation	3