NPASS drugs

Drug Information

Drug ID:	NPD7941
Drug Name:	padoporfin photodynamic therapy (cancer), Steba Beheer
Molecular Formula:	C35H38N4O6
Canonical SMILES:	COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)O)C)C=c3[nH]c(=CC4=NC(=Cc5[nH]c2c(C1=O)c5C)[C@H](CC)[C@H]4C)c(c3C)C(=O)C
Standard InCHI:	InChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,31,37,39H,8-10H2,1-7H3,(H,41,42)/b21-13-,22-11-,23-11?,24-12-,25-12?,26-13?,32-30?/t14-,15+,19-,20+,31-/m1/s1
Standard InCHIKey:	XSZWYZUVMJWNBB-NNFBSHNUSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7941

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	261
0.1-0.2	1459
0.2-0.3	8096
0.3-0.4	15891
0.4-0.5	2723
0.5-0.6	1669
0.6-0.7	762
0.7-0.8	21
0.8-0.85	1
0.85-0.9	4
0.9-0.95	1
0.95-1	2

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	0.9734	NPC187255
High Similarity	0.9574	NPC257175
High Similarity	0.9149	NPC195457
High Similarity	0.8927	NPC27324
High Similarity	0.8927	NPC268676
High Similarity	0.8756	NPC475619
High Similarity	0.8614	NPC85702
Intermediate Similarity	0.8465	NPC473493
Intermediate Similarity	0.7565	NPC287795
Intermediate Similarity	0.7453	NPC469743
Intermediate Similarity	0.7402	NPC67551
Intermediate Similarity	0.7361	NPC474412
Intermediate Similarity	0.732	NPC326479
Intermediate Similarity	0.717	NPC137589
Intermediate Similarity	0.7143	NPC82370
Intermediate Similarity	0.7107	NPC46359
Intermediate Similarity	0.7091	NPC36405
Intermediate Similarity	0.7077	NPC26491
Intermediate Similarity	0.7077	NPC214106
Intermediate Similarity	0.7059	NPC249428
Intermediate Similarity	0.7056	NPC134848
Intermediate Similarity	0.7033	NPC472295
Intermediate Similarity	0.7033	NPC81802
Intermediate Similarity	0.7033	NPC267343
Intermediate Similarity	0.7033	NPC247735
Intermediate Similarity	0.7033	NPC472210
Intermediate Similarity	0.7033	NPC269886
Intermediate Similarity	0.7023	NPC132539
Intermediate Similarity	0.7014	NPC227582
Remote Similarity	0.6995	NPC252338
Remote Similarity	0.699	NPC160381
Remote Similarity	0.6981	NPC67288
Remote Similarity	0.6971	NPC154339
Remote Similarity	0.6967	NPC472293
Remote Similarity	0.6948	NPC74413
Remote Similarity	0.6947	NPC229893
Remote Similarity	0.6944	NPC314648
Remote Similarity	0.6934	NPC141454
Remote Similarity	0.693	NPC260900
Remote Similarity	0.6926	NPC70155
Remote Similarity	0.6923	NPC175474
Remote Similarity	0.6923	NPC221873
Remote Similarity	0.6919	NPC202812
Remote Similarity	0.6916	NPC214428
Remote Similarity	0.691	NPC15801
Remote Similarity	0.6908	NPC99428
Remote Similarity	0.6906	NPC312645
Remote Similarity	0.6905	NPC472292
Remote Similarity	0.6901	NPC131887
Remote Similarity	0.6898	NPC165599
Remote Similarity	0.6897	NPC111275
Remote Similarity	0.6895	NPC284102
Remote Similarity	0.6881	NPC244741
Remote Similarity	0.6881	NPC314297
Remote Similarity	0.6881	NPC315545
Remote Similarity	0.6869	NPC472296
Remote Similarity	0.6869	NPC472297
Remote Similarity	0.6869	NPC241024
Remote Similarity	0.6864	NPC234999
Remote Similarity	0.6852	NPC474116
Remote Similarity	0.6852	NPC193761
Remote Similarity	0.6852	NPC162730
Remote Similarity	0.6847	NPC89508
Remote Similarity	0.6845	NPC117027
Remote Similarity	0.6842	NPC321708
Remote Similarity	0.6835	NPC313345
Remote Similarity	0.6835	NPC315638
Remote Similarity	0.6835	NPC277350
Remote Similarity	0.6835	NPC314855
Remote Similarity	0.6835	NPC313796
Remote Similarity	0.6825	NPC55493
Remote Similarity	0.6822	NPC52557
Remote Similarity	0.6818	NPC107077
Remote Similarity	0.6818	NPC223791
Remote Similarity	0.6814	NPC276657
Remote Similarity	0.681	NPC329858
Remote Similarity	0.681	NPC314333
Remote Similarity	0.6802	NPC12344
Remote Similarity	0.6802	NPC475778
Remote Similarity	0.6792	NPC304203
Remote Similarity	0.6787	NPC314834
Remote Similarity	0.678	NPC55772
Remote Similarity	0.6778	NPC178858
Remote Similarity	0.6774	NPC476073
Remote Similarity	0.6769	NPC476818
Remote Similarity	0.6762	NPC473666
Remote Similarity	0.6759	NPC81654
Remote Similarity	0.6759	NPC195461
Remote Similarity	0.6759	NPC313985
Remote Similarity	0.6759	NPC79129
Remote Similarity	0.6759	NPC49196
Remote Similarity	0.6759	NPC249150
Remote Similarity	0.6758	NPC18661
Remote Similarity	0.6753	NPC33949
Remote Similarity	0.6746	NPC235684
Remote Similarity	0.6742	NPC478158
Remote Similarity	0.6741	NPC478157
Remote Similarity	0.673	NPC206967
Remote Similarity	0.6729	NPC11445
Remote Similarity	0.6727	NPC477065
Remote Similarity	0.6714	NPC278434
Remote Similarity	0.6699	NPC219336
Remote Similarity	0.6698	NPC138370
Remote Similarity	0.6697	NPC476874
Remote Similarity	0.6697	NPC39679
Remote Similarity	0.6696	NPC31700
Remote Similarity	0.6696	NPC229348
Remote Similarity	0.6696	NPC472291
Remote Similarity	0.6695	NPC267853
Remote Similarity	0.6682	NPC157828
Remote Similarity	0.6682	NPC195239
Remote Similarity	0.6681	NPC472285
Remote Similarity	0.6667	NPC271862
Remote Similarity	0.6667	NPC50503
Remote Similarity	0.6667	NPC478029
Remote Similarity	0.6667	NPC115232
Remote Similarity	0.6667	NPC244897
Remote Similarity	0.6667	NPC315555
Remote Similarity	0.6667	NPC62749
Remote Similarity	0.6667	NPC162860
Remote Similarity	0.6667	NPC171317
Remote Similarity	0.6667	NPC469896
Remote Similarity	0.6653	NPC473187
Remote Similarity	0.6653	NPC478028
Remote Similarity	0.6652	NPC54420
Remote Similarity	0.6651	NPC471944
Remote Similarity	0.6651	NPC79356
Remote Similarity	0.6651	NPC472116
Remote Similarity	0.6651	NPC102592
Remote Similarity	0.665	NPC15573
Remote Similarity	0.665	NPC183662
Remote Similarity	0.665	NPC217372
Remote Similarity	0.6638	NPC469720
Remote Similarity	0.6638	NPC2395
Remote Similarity	0.6637	NPC3207
Remote Similarity	0.6637	NPC74969
Remote Similarity	0.6637	NPC303951
Remote Similarity	0.6636	NPC293917
Remote Similarity	0.6624	NPC119006
Remote Similarity	0.6623	NPC235885
Remote Similarity	0.6622	NPC473547
Remote Similarity	0.6622	NPC127677
Remote Similarity	0.6622	NPC258062
Remote Similarity	0.6621	NPC123019
Remote Similarity	0.662	NPC476460
Remote Similarity	0.6617	NPC8104
Remote Similarity	0.661	NPC316411
Remote Similarity	0.6607	NPC87413
Remote Similarity	0.6607	NPC23294
Remote Similarity	0.6606	NPC475151
Remote Similarity	0.6606	NPC300156
Remote Similarity	0.6605	NPC19692
Remote Similarity	0.6605	NPC220151
Remote Similarity	0.6604	NPC63199
Remote Similarity	0.6604	NPC196251
Remote Similarity	0.6604	NPC102338
Remote Similarity	0.6604	NPC111602
Remote Similarity	0.6602	NPC267885
Remote Similarity	0.6602	NPC84347
Remote Similarity	0.6602	NPC151635
Remote Similarity	0.6601	NPC78020
Remote Similarity	0.6595	NPC79107
Remote Similarity	0.6595	NPC475424
Remote Similarity	0.6594	NPC174760
Remote Similarity	0.6593	NPC97388
Remote Similarity	0.6591	NPC98715
Remote Similarity	0.659	NPC473747
Remote Similarity	0.6585	NPC252572
Remote Similarity	0.658	NPC147446
Remote Similarity	0.6578	NPC87856
Remote Similarity	0.6578	NPC151976
Remote Similarity	0.6578	NPC110182
Remote Similarity	0.6577	NPC225821
Remote Similarity	0.6577	NPC321428
Remote Similarity	0.6577	NPC46225
Remote Similarity	0.6573	NPC472112
Remote Similarity	0.6573	NPC83111
Remote Similarity	0.6571	NPC477003
Remote Similarity	0.6569	NPC471943
Remote Similarity	0.6564	NPC132211
Remote Similarity	0.6564	NPC203614
Remote Similarity	0.6564	NPC204491
Remote Similarity	0.6564	NPC469928
Remote Similarity	0.6562	NPC475165
Remote Similarity	0.6561	NPC473376
Remote Similarity	0.6559	NPC478083
Remote Similarity	0.6555	NPC71037
Remote Similarity	0.6553	NPC149155
Remote Similarity	0.6553	NPC203468
Remote Similarity	0.6553	NPC110500
Remote Similarity	0.6549	NPC54744
Remote Similarity	0.6549	NPC317752
Remote Similarity	0.6549	NPC267965
Remote Similarity	0.6545	NPC329982
Remote Similarity	0.654	NPC280290
Remote Similarity	0.6538	NPC126709
Remote Similarity	0.6538	NPC248041
Remote Similarity	0.6538	NPC283219
Remote Similarity	0.6535	NPC169402
Remote Similarity	0.6533	NPC250129

Drug Structure

NPD7941 OpenBabel08211712032D 48 53 0 0 1 0 0 0 0 0999 V2000 1.0427 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -2.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 3.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -2.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 2.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 3.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -1.9346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7077 2.6435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1615 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -2.1242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0001 2.4536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9355 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 4.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 1.2263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0001 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -0.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 1.2272 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 4.5118 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 4.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 3.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 0.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 2.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 0.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 4.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 45 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 11 22 1 0 0 0 0 11 23 2 3 0 0 0 12 24 1 0 0 0 0 12 25 2 3 0 0 0 13 21 1 0 0 0 0 13 26 2 3 0 0 0 14 2 1 6 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 3 1 6 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 28 2 0 0 0 0 17 24 2 0 0 0 0 17 29 1 0 0 0 0 18 28 1 0 0 0 0 18 40 2 0 0 0 0 19 8 1 1 0 0 0 19 25 1 0 0 0 0 20 9 1 1 0 0 0 20 32 1 0 0 0 0 21 36 2 0 0 0 0 22 38 2 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 27 41 2 0 0 0 0 27 42 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 3 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 6 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 43 2 0 0 0 0 35 44 2 0 0 0 0 35 45 1 0 0 0 0 37 46 1 0 0 0 0 39 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016519
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	610.28
ALogP	-0.7395
MLogP	4.21
XLogP	4.377
HDA	10
HBD	3
Rotatable Bonds	15
TPSA	155.1
RO5 Violation	0