NPASS drugs

Drug Information

Drug ID:	NPD8423
Drug Name:	Lemuteporfin
Molecular Formula:	C45H50N4O9
Canonical SMILES:	OCCOC(=O)CCC1=C(C)C2=N/C/1=Cc1[nH]c(c(c1CCC(=O)OCCC)C)/C=C/1N=C(/C=C/3N/C(=C2)/C2(C)C(C(=O)OC)C(=CC=C32)C(=O)OC)C(=C1C=C)C
Standard InCHI:	InChI=1S/C45H50N4O9/c1-9-18-57-40(51)15-12-28-25(4)32-20-35-27(10-2)24(3)33(46-35)21-38-31-14-11-30(43(53)55-7)42(44(54)56-8)45(31,6)39(49-38)23-34-26(5)29(13-16-41(52)58-19-17-50)37(48-34)22-36(28)47-32/h10-11,14,20-23,42,47,49-50H,2,9,12-13,15-19H2,1,3-8H3/b35-20-,37-22-,38-21-,39-23-
Standard InCHIKey:	LHXFPSQJODNWEW-DVNHMXKTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8423

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	231
0.1-0.2	1145
0.2-0.3	4410
0.3-0.4	15974
0.4-0.5	6228
0.5-0.6	1863
0.6-0.7	975
0.7-0.8	62
0.8-0.85	2
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	0.8172	NPC287795
Intermediate Similarity	0.8029	NPC85702
Intermediate Similarity	0.7971	NPC473493
Intermediate Similarity	0.7874	NPC187255
Intermediate Similarity	0.7861	NPC195457
Intermediate Similarity	0.7854	NPC475619
Intermediate Similarity	0.7816	NPC257175
Intermediate Similarity	0.7671	NPC27324
Intermediate Similarity	0.7671	NPC268676
Intermediate Similarity	0.766	NPC26491
Intermediate Similarity	0.7632	NPC326479
Intermediate Similarity	0.7593	NPC2395
Intermediate Similarity	0.7592	NPC46359
Intermediate Similarity	0.7489	NPC235885
Intermediate Similarity	0.7488	NPC469743
Intermediate Similarity	0.7465	NPC151976
Intermediate Similarity	0.7427	NPC67288
Intermediate Similarity	0.7361	NPC204491
Intermediate Similarity	0.7358	NPC127677
Intermediate Similarity	0.7356	NPC214428
Intermediate Similarity	0.7349	NPC267965
Intermediate Similarity	0.7327	NPC312645
Intermediate Similarity	0.7324	NPC271862
Intermediate Similarity	0.7311	NPC46225
Intermediate Similarity	0.7302	NPC87856
Intermediate Similarity	0.7294	NPC82070
Intermediate Similarity	0.7281	NPC132211
Intermediate Similarity	0.7268	NPC55493
Intermediate Similarity	0.7264	NPC277350
Intermediate Similarity	0.726	NPC52254
Intermediate Similarity	0.723	NPC474905
Intermediate Similarity	0.7225	NPC241024
Intermediate Similarity	0.7207	NPC475271
Intermediate Similarity	0.7206	NPC102338
Intermediate Similarity	0.7206	NPC111602
Intermediate Similarity	0.7206	NPC196251
Intermediate Similarity	0.7206	NPC63199
Intermediate Similarity	0.7202	NPC203614
Intermediate Similarity	0.7196	NPC258062
Intermediate Similarity	0.7192	NPC160381
Intermediate Similarity	0.7189	NPC89508
Intermediate Similarity	0.717	NPC98715
Intermediate Similarity	0.7156	NPC474412
Intermediate Similarity	0.715	NPC225821
Intermediate Similarity	0.7123	NPC476114
Intermediate Similarity	0.7115	NPC19692
Intermediate Similarity	0.7115	NPC474121
Intermediate Similarity	0.7115	NPC220151
Intermediate Similarity	0.7098	NPC141428
Intermediate Similarity	0.7095	NPC131887
Intermediate Similarity	0.7083	NPC284102
Intermediate Similarity	0.7081	NPC245916
Intermediate Similarity	0.707	NPC244741
Intermediate Similarity	0.7067	NPC475424
Intermediate Similarity	0.7067	NPC79107
Intermediate Similarity	0.7043	NPC57453
Intermediate Similarity	0.7042	NPC260900
Intermediate Similarity	0.7039	NPC175474
Intermediate Similarity	0.7035	NPC57690
Intermediate Similarity	0.7031	NPC70155
Intermediate Similarity	0.7028	NPC252338
Intermediate Similarity	0.7014	NPC52557
Intermediate Similarity	0.7009	NPC476115
Intermediate Similarity	0.7	NPC11445
Remote Similarity	0.699	NPC8104
Remote Similarity	0.6986	NPC192306
Remote Similarity	0.6978	NPC147446
Remote Similarity	0.6978	NPC266192
Remote Similarity	0.6976	NPC280290
Remote Similarity	0.6972	NPC475165
Remote Similarity	0.6972	NPC234999
Remote Similarity	0.6968	NPC36405
Remote Similarity	0.6963	NPC476874
Remote Similarity	0.6963	NPC162730
Remote Similarity	0.6963	NPC137589
Remote Similarity	0.6963	NPC474116
Remote Similarity	0.6961	NPC472444
Remote Similarity	0.6955	NPC473547
Remote Similarity	0.6955	NPC229348
Remote Similarity	0.6952	NPC195239
Remote Similarity	0.6952	NPC157828
Remote Similarity	0.6942	NPC315555
Remote Similarity	0.6941	NPC250129
Remote Similarity	0.6937	NPC249428
Remote Similarity	0.693	NPC165599
Remote Similarity	0.6927	NPC472119
Remote Similarity	0.6923	NPC97388
Remote Similarity	0.6923	NPC329858
Remote Similarity	0.6923	NPC314333
Remote Similarity	0.6923	NPC206967
Remote Similarity	0.6916	NPC300183
Remote Similarity	0.6916	NPC267926
Remote Similarity	0.6909	NPC475778
Remote Similarity	0.6901	NPC74413
Remote Similarity	0.6887	NPC227582
Remote Similarity	0.6887	NPC141454
Remote Similarity	0.6884	NPC123019
Remote Similarity	0.6884	NPC476073
Remote Similarity	0.6878	NPC469358
Remote Similarity	0.6875	NPC321708
Remote Similarity	0.6869	NPC254240
Remote Similarity	0.6869	NPC294909
Remote Similarity	0.6869	NPC475151
Remote Similarity	0.6869	NPC128265
Remote Similarity	0.6869	NPC312870
Remote Similarity	0.6869	NPC199851
Remote Similarity	0.6863	NPC469896
Remote Similarity	0.6861	NPC472285
Remote Similarity	0.6857	NPC67551
Remote Similarity	0.6856	NPC33949
Remote Similarity	0.6849	NPC478158
Remote Similarity	0.6847	NPC471284
Remote Similarity	0.6847	NPC313640
Remote Similarity	0.6847	NPC111275
Remote Similarity	0.6842	NPC472762
Remote Similarity	0.6834	NPC470509
Remote Similarity	0.6833	NPC14812
Remote Similarity	0.6829	NPC71037
Remote Similarity	0.6822	NPC293917
Remote Similarity	0.682	NPC185742
Remote Similarity	0.682	NPC132539
Remote Similarity	0.682	NPC475847
Remote Similarity	0.6814	NPC472443
Remote Similarity	0.6814	NPC219336
Remote Similarity	0.6814	NPC141377
Remote Similarity	0.6812	NPC476491
Remote Similarity	0.6812	NPC475258
Remote Similarity	0.6806	NPC193761
Remote Similarity	0.6802	NPC31700
Remote Similarity	0.6798	NPC84347
Remote Similarity	0.6797	NPC290529
Remote Similarity	0.6794	NPC46413
Remote Similarity	0.6794	NPC34271
Remote Similarity	0.6791	NPC195461
Remote Similarity	0.6791	NPC313985
Remote Similarity	0.6791	NPC81654
Remote Similarity	0.6791	NPC249150
Remote Similarity	0.6791	NPC79129
Remote Similarity	0.6791	NPC49196
Remote Similarity	0.6789	NPC18661
Remote Similarity	0.6787	NPC82370
Remote Similarity	0.6779	NPC235684
Remote Similarity	0.6778	NPC107836
Remote Similarity	0.6777	NPC472113
Remote Similarity	0.6771	NPC478157
Remote Similarity	0.6769	NPC475338
Remote Similarity	0.6769	NPC909
Remote Similarity	0.6767	NPC89987
Remote Similarity	0.6765	NPC183662
Remote Similarity	0.6765	NPC15573
Remote Similarity	0.6765	NPC217372
Remote Similarity	0.6763	NPC473800
Remote Similarity	0.6762	NPC472112
Remote Similarity	0.6758	NPC54420
Remote Similarity	0.6758	NPC477065
Remote Similarity	0.6757	NPC118940
Remote Similarity	0.6757	NPC75634
Remote Similarity	0.6757	NPC235900
Remote Similarity	0.6756	NPC174788
Remote Similarity	0.6753	NPC471634
Remote Similarity	0.6753	NPC473806
Remote Similarity	0.6749	NPC472586
Remote Similarity	0.6746	NPC472323
Remote Similarity	0.6745	NPC472295
Remote Similarity	0.6745	NPC269886
Remote Similarity	0.6745	NPC472210
Remote Similarity	0.6745	NPC247735
Remote Similarity	0.6745	NPC81802
Remote Similarity	0.6741	NPC148183
Remote Similarity	0.6741	NPC152768
Remote Similarity	0.6741	NPC74969
Remote Similarity	0.6732	NPC213468
Remote Similarity	0.6731	NPC473189
Remote Similarity	0.673	NPC138370
Remote Similarity	0.6727	NPC39679
Remote Similarity	0.6726	NPC472291
Remote Similarity	0.6726	NPC54744
Remote Similarity	0.6716	NPC267885
Remote Similarity	0.6716	NPC78020
Remote Similarity	0.6715	NPC117027
Remote Similarity	0.6714	NPC209917
Remote Similarity	0.6712	NPC300156
Remote Similarity	0.6712	NPC187456
Remote Similarity	0.6711	NPC96131
Remote Similarity	0.6708	NPC329982
Remote Similarity	0.6699	NPC194040
Remote Similarity	0.6699	NPC62749
Remote Similarity	0.6698	NPC50503
Remote Similarity	0.6698	NPC473747
Remote Similarity	0.6697	NPC162860
Remote Similarity	0.6696	NPC118228
Remote Similarity	0.6696	NPC477979
Remote Similarity	0.6682	NPC321428
Remote Similarity	0.6682	NPC318299
Remote Similarity	0.6682	NPC231342
Remote Similarity	0.6682	NPC472293
Remote Similarity	0.6682	NPC315545
Remote Similarity	0.6682	NPC314297
Remote Similarity	0.6681	NPC281049
Remote Similarity	0.6667	NPC203468

Drug Structure

NPD8423 OpenBabel08211713022D 61 66 0 0 1 0 0 0 0 0999 V2000 5.7377 -5.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -3.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -6.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -4.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -5.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 2.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -3.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -0.1988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0963 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7637 0.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -0.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -1.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -6.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -3.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -4.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -1.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -0.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 -3.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 -5.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -0.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -0.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -7.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 45 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 9 18 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 30 2 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 31 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 32 1 0 0 0 0 20 35 2 0 0 0 0 21 33 1 0 0 0 0 21 38 2 0 0 0 0 22 36 1 0 0 0 0 22 37 2 0 0 0 0 23 34 1 0 0 0 0 23 39 2 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 25 32 2 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 38 1 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 33 46 2 0 0 0 0 34 48 2 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 39 45 1 0 0 0 0 39 49 1 0 0 0 0 40 51 2 0 0 0 0 40 57 1 0 0 0 0 41 52 2 0 0 0 0 41 58 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 53 2 0 0 0 0 43 55 1 0 0 0 0 44 54 2 0 0 0 0 44 56 1 0 0 0 0 47 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 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	790.36
ALogP	1.9902
MLogP	4.98
XLogP	3.68
HDA	13
HBD	3
Rotatable Bonds	25
TPSA	182.79
RO5 Violation	2