NPASS drugs

Drug Information

Drug ID:	NPD7946
Drug Name:	Hemporfin photodynamic therapy (port wine stain), Shanghai Fudan-Zhangjiang Bio-Pharmaceutical
Molecular Formula:	C35H40N4O6
Canonical SMILES:	COC(C1=C(C)C2=Cc3[nH]c(c(c3C(O)C)C)C=C3N=C(C=c4[nH]c(=CC1=N2)c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O)C
Standard InCHI:	InChI=1S/C35H40N4O6/c1-16-22(8-10-32(41)42)28-15-29-23(9-11-33(43)44)17(2)25(37-29)13-31-35(21(6)45-7)19(4)27(39-31)14-30-34(20(5)40)18(3)26(38-30)12-24(16)36-28/h12-15,20-21,37-38,40H,8-11H2,1-7H3,(H,41,42)(H,43,44)/b24-12?,25-13?,26-12-,27-14?,28-15-,29-15?,30-14-,31-13-
Standard InCHIKey:	BEZGXBMGGVINBF-PXHDLNETSA-N
Max Developmental Stage:	Pre-registration
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7946

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	204
0.1-0.2	1182
0.2-0.3	6406
0.3-0.4	15059
0.4-0.5	5012
0.5-0.6	1877
0.6-0.7	1071
0.7-0.8	68
0.8-0.85	9
0.85-0.9	2
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	0.8693	NPC287795
High Similarity	0.8579	NPC85702
Intermediate Similarity	0.8426	NPC473493
Intermediate Similarity	0.8167	NPC46359
Intermediate Similarity	0.8146	NPC26491
Intermediate Similarity	0.8141	NPC187255
Intermediate Similarity	0.8104	NPC475619
Intermediate Similarity	0.8041	NPC195457
Intermediate Similarity	0.8011	NPC326479
Intermediate Similarity	0.8	NPC27324
Intermediate Similarity	0.8	NPC268676
Intermediate Similarity	0.799	NPC257175
Intermediate Similarity	0.7644	NPC312645
Intermediate Similarity	0.7585	NPC89508
Intermediate Similarity	0.7535	NPC33949
Intermediate Similarity	0.7488	NPC165599
Intermediate Similarity	0.7463	NPC244741
Intermediate Similarity	0.7391	NPC469743
Intermediate Similarity	0.7347	NPC160381
Intermediate Similarity	0.7346	NPC74969
Intermediate Similarity	0.7327	NPC67288
Intermediate Similarity	0.7268	NPC476874
Intermediate Similarity	0.7268	NPC193761
Intermediate Similarity	0.7264	NPC36405
Intermediate Similarity	0.7241	NPC102008
Intermediate Similarity	0.7241	NPC131887
Intermediate Similarity	0.7238	NPC82370
Intermediate Similarity	0.723	NPC472285
Intermediate Similarity	0.7206	NPC241024
Intermediate Similarity	0.7192	NPC141454
Intermediate Similarity	0.7177	NPC39679
Intermediate Similarity	0.7172	NPC315555
Intermediate Similarity	0.7171	NPC214428
Intermediate Similarity	0.7164	NPC55493
Intermediate Similarity	0.7157	NPC306376
Intermediate Similarity	0.7143	NPC15801
Intermediate Similarity	0.7143	NPC314394
Intermediate Similarity	0.7143	NPC478158
Intermediate Similarity	0.7136	NPC478157
Intermediate Similarity	0.71	NPC321708
Intermediate Similarity	0.71	NPC175474
Intermediate Similarity	0.7097	NPC2395
Intermediate Similarity	0.7094	NPC276517
Intermediate Similarity	0.7091	NPC261251
Intermediate Similarity	0.7089	NPC229348
Intermediate Similarity	0.7081	NPC277350
Intermediate Similarity	0.7078	NPC235885
Intermediate Similarity	0.7075	NPC87413
Intermediate Similarity	0.7059	NPC100547
Intermediate Similarity	0.7053	NPC476118
Intermediate Similarity	0.7048	NPC88008
Intermediate Similarity	0.7045	NPC24370
Intermediate Similarity	0.7045	NPC214142
Intermediate Similarity	0.7045	NPC319232
Intermediate Similarity	0.7044	NPC192306
Intermediate Similarity	0.7037	NPC264285
Intermediate Similarity	0.7035	NPC473189
Intermediate Similarity	0.7033	NPC132539
Intermediate Similarity	0.7027	NPC95240
Intermediate Similarity	0.7027	NPC322135
Intermediate Similarity	0.7027	NPC223409
Intermediate Similarity	0.7023	NPC469928
Intermediate Similarity	0.702	NPC472444
Intermediate Similarity	0.7015	NPC63199
Intermediate Similarity	0.7015	NPC111602
Intermediate Similarity	0.7015	NPC196251
Intermediate Similarity	0.7015	NPC102338
Intermediate Similarity	0.7014	NPC304307
Intermediate Similarity	0.7014	NPC118559
Intermediate Similarity	0.7014	NPC34580
Intermediate Similarity	0.7014	NPC124920
Intermediate Similarity	0.7009	NPC31700
Intermediate Similarity	0.7005	NPC81654
Intermediate Similarity	0.7005	NPC79129
Intermediate Similarity	0.7005	NPC249150
Intermediate Similarity	0.7005	NPC195461
Intermediate Similarity	0.7005	NPC313985
Intermediate Similarity	0.7005	NPC49196
Intermediate Similarity	0.7	NPC235684
Remote Similarity	0.6996	NPC14288
Remote Similarity	0.699	NPC52557
Remote Similarity	0.699	NPC111275
Remote Similarity	0.6986	NPC476098
Remote Similarity	0.6986	NPC16352
Remote Similarity	0.6977	NPC477979
Remote Similarity	0.697	NPC71037
Remote Similarity	0.6967	NPC314297
Remote Similarity	0.6967	NPC321428
Remote Similarity	0.6967	NPC315545
Remote Similarity	0.6964	NPC475720
Remote Similarity	0.6964	NPC54803
Remote Similarity	0.6964	NPC474192
Remote Similarity	0.6964	NPC321592
Remote Similarity	0.6963	NPC8104
Remote Similarity	0.6959	NPC303658
Remote Similarity	0.6957	NPC18487
Remote Similarity	0.6954	NPC219336
Remote Similarity	0.6954	NPC472443
Remote Similarity	0.6952	NPC314648
Remote Similarity	0.6948	NPC234999
Remote Similarity	0.6947	NPC57453
Remote Similarity	0.6944	NPC152768
Remote Similarity	0.6944	NPC330009
Remote Similarity	0.6944	NPC3207
Remote Similarity	0.6944	NPC148183
Remote Similarity	0.6941	NPC60621
Remote Similarity	0.6938	NPC476073
Remote Similarity	0.6936	NPC478080
Remote Similarity	0.6934	NPC258062
Remote Similarity	0.6934	NPC127677
Remote Similarity	0.6933	NPC70155
Remote Similarity	0.6927	NPC474121
Remote Similarity	0.6923	NPC254240
Remote Similarity	0.6923	NPC312870
Remote Similarity	0.6923	NPC199851
Remote Similarity	0.6923	NPC294909
Remote Similarity	0.6923	NPC128265
Remote Similarity	0.6923	NPC213308
Remote Similarity	0.6919	NPC314855
Remote Similarity	0.6919	NPC469896
Remote Similarity	0.6919	NPC313345
Remote Similarity	0.6919	NPC300156
Remote Similarity	0.6919	NPC315638
Remote Similarity	0.6919	NPC313796
Remote Similarity	0.6912	NPC67551
Remote Similarity	0.6908	NPC50503
Remote Similarity	0.6905	NPC98715
Remote Similarity	0.6904	NPC217372
Remote Similarity	0.6904	NPC183662
Remote Similarity	0.6904	NPC15573
Remote Similarity	0.6901	NPC162860
Remote Similarity	0.6901	NPC271862
Remote Similarity	0.6898	NPC474412
Remote Similarity	0.6898	NPC118228
Remote Similarity	0.6897	NPC329858
Remote Similarity	0.6897	NPC314333
Remote Similarity	0.6895	NPC174760
Remote Similarity	0.6887	NPC4687
Remote Similarity	0.6887	NPC225821
Remote Similarity	0.6887	NPC477065
Remote Similarity	0.6887	NPC46225
Remote Similarity	0.6886	NPC470784
Remote Similarity	0.6884	NPC87856
Remote Similarity	0.6884	NPC151976
Remote Similarity	0.6881	NPC82070
Remote Similarity	0.6869	NPC303951
Remote Similarity	0.6869	NPC141377
Remote Similarity	0.6869	NPC314834
Remote Similarity	0.6866	NPC204491
Remote Similarity	0.6866	NPC132211
Remote Similarity	0.6866	NPC203614
Remote Similarity	0.6864	NPC473317
Remote Similarity	0.686	NPC227582
Remote Similarity	0.6858	NPC473105
Remote Similarity	0.6858	NPC323198
Remote Similarity	0.6858	NPC323752
Remote Similarity	0.6858	NPC284888
Remote Similarity	0.6857	NPC137589
Remote Similarity	0.6857	NPC474116
Remote Similarity	0.6857	NPC162730
Remote Similarity	0.6856	NPC475816
Remote Similarity	0.6856	NPC78020
Remote Similarity	0.6854	NPC314957
Remote Similarity	0.6853	NPC267885
Remote Similarity	0.6853	NPC84347
Remote Similarity	0.6852	NPC267965
Remote Similarity	0.6852	NPC317752
Remote Similarity	0.6852	NPC54744
Remote Similarity	0.685	NPC469358
Remote Similarity	0.6849	NPC52254
Remote Similarity	0.6847	NPC476818
Remote Similarity	0.6847	NPC46413
Remote Similarity	0.6847	NPC125597
Remote Similarity	0.6845	NPC19692
Remote Similarity	0.6845	NPC220151
Remote Similarity	0.6844	NPC267853
Remote Similarity	0.6842	NPC315491
Remote Similarity	0.6842	NPC45459
Remote Similarity	0.6842	NPC252338
Remote Similarity	0.6837	NPC9894
Remote Similarity	0.6837	NPC34508
Remote Similarity	0.6837	NPC23294
Remote Similarity	0.6832	NPC62749
Remote Similarity	0.6828	NPC33064
Remote Similarity	0.6828	NPC245055
Remote Similarity	0.6826	NPC477066
Remote Similarity	0.6824	NPC107836
Remote Similarity	0.6822	NPC223791
Remote Similarity	0.6822	NPC107077
Remote Similarity	0.6822	NPC284102
Remote Similarity	0.6822	NPC329982
Remote Similarity	0.6818	NPC150239
Remote Similarity	0.6814	NPC83111
Remote Similarity	0.6814	NPC206967
Remote Similarity	0.6814	NPC89987
Remote Similarity	0.6814	NPC244897
Remote Similarity	0.6812	NPC82472
Remote Similarity	0.6812	NPC245916
Remote Similarity	0.681	NPC475506
Remote Similarity	0.681	NPC300183

Drug Structure

NPD7946 OpenBabel08211712032D 50 54 0 0 1 0 0 0 0 0999 V2000 4.2822 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 3.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -3.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -3.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 2.9295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1883 -0.2940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3058 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -1.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.7410 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 0.2269 3.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -3.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 -4.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 -0.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -0.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -0.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -4.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 24 2 3 0 0 0 12 26 1 0 0 0 0 13 25 2 3 0 0 0 13 31 1 0 0 0 0 14 27 2 3 0 0 0 14 30 1 0 0 0 0 15 28 1 0 0 0 0 15 29 2 3 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 35 2 0 0 0 0 20 34 1 0 0 0 0 20 40 1 0 0 0 0 21 35 1 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 34 2 0 0 0 0 30 38 1 0 0 0 0 31 35 1 0 0 0 0 31 39 2 0 0 0 0 32 41 2 0 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 33 44 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 40 48 1 0 0 0 0 42 49 1 0 0 0 0 44 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011131
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.29
ALogP	1.0849
MLogP	4.21
XLogP	3.602
HDA	10
HBD	5
Rotatable Bonds	19
TPSA	161.42
RO5 Violation	0