NPASS drugs

Drug Information

Drug ID:	NPD7393
Drug Name:
Molecular Formula:	C30H22N4O4
Canonical SMILES:	O=C(N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)c1[nH]c2c(c1)cc(cc2)NC(=O)c1cc2c(o1)cccc2
Standard InCHI:	InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)/t18-,30+/m1/s1
Standard InCHIKey:	BYRVKDUQDLJUBX-JJCDCTGGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7393

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	566
0.1-0.2	3222
0.2-0.3	9480
0.3-0.4	7506
0.4-0.5	7287
0.5-0.6	1790
0.6-0.7	959
0.7-0.8	80
0.8-0.85	0
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	0.7951	NPC102593
Intermediate Similarity	0.7951	NPC196718
Intermediate Similarity	0.787	NPC315499
Intermediate Similarity	0.772	NPC101350
Intermediate Similarity	0.7683	NPC258048
Intermediate Similarity	0.768	NPC235685
Intermediate Similarity	0.768	NPC15801
Intermediate Similarity	0.7672	NPC152620
Intermediate Similarity	0.7667	NPC36405
Intermediate Similarity	0.7613	NPC323969
Intermediate Similarity	0.754	NPC194740
Intermediate Similarity	0.751	NPC53534
Intermediate Similarity	0.7391	NPC325976
Intermediate Similarity	0.7384	NPC260900
Intermediate Similarity	0.7366	NPC244543
Intermediate Similarity	0.7364	NPC78609
Intermediate Similarity	0.7331	NPC74413
Intermediate Similarity	0.7328	NPC276657
Intermediate Similarity	0.7312	NPC207686
Intermediate Similarity	0.7309	NPC122436
Intermediate Similarity	0.7284	NPC82370
Intermediate Similarity	0.728	NPC63971
Intermediate Similarity	0.728	NPC91868
Intermediate Similarity	0.7273	NPC267853
Intermediate Similarity	0.7273	NPC260434
Intermediate Similarity	0.7255	NPC316411
Intermediate Similarity	0.7252	NPC26543
Intermediate Similarity	0.7252	NPC165964
Intermediate Similarity	0.7244	NPC244897
Intermediate Similarity	0.7233	NPC326363
Intermediate Similarity	0.7216	NPC323752
Intermediate Similarity	0.7208	NPC317701
Intermediate Similarity	0.7206	NPC305984
Intermediate Similarity	0.7206	NPC27041
Intermediate Similarity	0.7205	NPC315062
Intermediate Similarity	0.7188	NPC39370
Intermediate Similarity	0.7181	NPC148889
Intermediate Similarity	0.7177	NPC303658
Intermediate Similarity	0.7176	NPC473186
Intermediate Similarity	0.7171	NPC131486
Intermediate Similarity	0.7171	NPC229893
Intermediate Similarity	0.7166	NPC322064
Intermediate Similarity	0.7155	NPC252338
Intermediate Similarity	0.7154	NPC192712
Intermediate Similarity	0.7149	NPC168209
Intermediate Similarity	0.7148	NPC141053
Intermediate Similarity	0.7132	NPC240384
Intermediate Similarity	0.7132	NPC184680
Intermediate Similarity	0.7126	NPC477979
Intermediate Similarity	0.7115	NPC24370
Intermediate Similarity	0.7115	NPC319232
Intermediate Similarity	0.7114	NPC118940
Intermediate Similarity	0.7104	NPC470785
Intermediate Similarity	0.7101	NPC227582
Intermediate Similarity	0.708	NPC288987
Intermediate Similarity	0.7063	NPC243633
Intermediate Similarity	0.7063	NPC175150
Intermediate Similarity	0.7061	NPC142385
Intermediate Similarity	0.7059	NPC66777
Intermediate Similarity	0.7059	NPC56109
Intermediate Similarity	0.7059	NPC191382
Intermediate Similarity	0.7056	NPC474412
Intermediate Similarity	0.7056	NPC478157
Intermediate Similarity	0.704	NPC264285
Intermediate Similarity	0.7038	NPC470784
Intermediate Similarity	0.7036	NPC314222
Intermediate Similarity	0.7036	NPC196449
Intermediate Similarity	0.7034	NPC476460
Intermediate Similarity	0.703	NPC133609
Intermediate Similarity	0.7028	NPC152768
Intermediate Similarity	0.7028	NPC170114
Intermediate Similarity	0.7028	NPC148183
Intermediate Similarity	0.7024	NPC280799
Intermediate Similarity	0.7023	NPC72905
Intermediate Similarity	0.702	NPC478078
Intermediate Similarity	0.702	NPC157931
Intermediate Similarity	0.7012	NPC269270
Intermediate Similarity	0.701	NPC9482
Intermediate Similarity	0.7	NPC184225
Intermediate Similarity	0.7	NPC67288
Remote Similarity	0.6996	NPC155444
Remote Similarity	0.6996	NPC16352
Remote Similarity	0.6992	NPC471762
Remote Similarity	0.6992	NPC314954
Remote Similarity	0.6992	NPC162860
Remote Similarity	0.6989	NPC478083
Remote Similarity	0.6988	NPC470549
Remote Similarity	0.6984	NPC14686
Remote Similarity	0.698	NPC54420
Remote Similarity	0.6977	NPC49547
Remote Similarity	0.6966	NPC137353
Remote Similarity	0.6962	NPC477549
Remote Similarity	0.6953	NPC257851
Remote Similarity	0.6943	NPC178858
Remote Similarity	0.694	NPC189079
Remote Similarity	0.694	NPC153400
Remote Similarity	0.6935	NPC104712
Remote Similarity	0.6932	NPC472285
Remote Similarity	0.6929	NPC171317
Remote Similarity	0.6929	NPC216612
Remote Similarity	0.6926	NPC311906
Remote Similarity	0.6923	NPC478158
Remote Similarity	0.6923	NPC182222
Remote Similarity	0.6923	NPC253675
Remote Similarity	0.692	NPC116701
Remote Similarity	0.6917	NPC272174
Remote Similarity	0.6914	NPC470018
Remote Similarity	0.6908	NPC110182
Remote Similarity	0.6906	NPC208522
Remote Similarity	0.6905	NPC477714
Remote Similarity	0.6904	NPC304203
Remote Similarity	0.6895	NPC123839
Remote Similarity	0.689	NPC198503
Remote Similarity	0.6885	NPC180504
Remote Similarity	0.6885	NPC70155
Remote Similarity	0.6883	NPC266249
Remote Similarity	0.688	NPC72715
Remote Similarity	0.6875	NPC74619
Remote Similarity	0.6875	NPC476818
Remote Similarity	0.6873	NPC474688
Remote Similarity	0.687	NPC28945
Remote Similarity	0.687	NPC285343
Remote Similarity	0.686	NPC131887
Remote Similarity	0.6855	NPC174672
Remote Similarity	0.6855	NPC61038
Remote Similarity	0.6854	NPC17437
Remote Similarity	0.6854	NPC161801
Remote Similarity	0.6852	NPC314882
Remote Similarity	0.685	NPC472099
Remote Similarity	0.685	NPC185197
Remote Similarity	0.6846	NPC101543
Remote Similarity	0.6846	NPC279189
Remote Similarity	0.6846	NPC200553
Remote Similarity	0.6846	NPC469554
Remote Similarity	0.6842	NPC270918
Remote Similarity	0.6838	NPC63109
Remote Similarity	0.6836	NPC322482
Remote Similarity	0.683	NPC473540
Remote Similarity	0.6824	NPC474896
Remote Similarity	0.6824	NPC60621
Remote Similarity	0.6822	NPC74575
Remote Similarity	0.6822	NPC476491
Remote Similarity	0.682	NPC329631
Remote Similarity	0.682	NPC220852
Remote Similarity	0.6818	NPC475816
Remote Similarity	0.6815	NPC287208
Remote Similarity	0.6815	NPC207620
Remote Similarity	0.6813	NPC236668
Remote Similarity	0.6813	NPC216369
Remote Similarity	0.6813	NPC476287
Remote Similarity	0.6813	NPC478006
Remote Similarity	0.6809	NPC21638
Remote Similarity	0.6808	NPC475969
Remote Similarity	0.6808	NPC475859
Remote Similarity	0.6808	NPC474877
Remote Similarity	0.6806	NPC472061
Remote Similarity	0.6802	NPC175602
Remote Similarity	0.6798	NPC477715
Remote Similarity	0.6797	NPC144452
Remote Similarity	0.6797	NPC31097
Remote Similarity	0.6792	NPC169716
Remote Similarity	0.679	NPC329982
Remote Similarity	0.6789	NPC475774
Remote Similarity	0.6786	NPC146976
Remote Similarity	0.6786	NPC50562
Remote Similarity	0.6784	NPC225279
Remote Similarity	0.6783	NPC475338
Remote Similarity	0.6783	NPC909
Remote Similarity	0.6779	NPC81939
Remote Similarity	0.6778	NPC14812
Remote Similarity	0.6776	NPC471944
Remote Similarity	0.6775	NPC132385
Remote Similarity	0.6773	NPC219087
Remote Similarity	0.6773	NPC473493
Remote Similarity	0.6772	NPC281049
Remote Similarity	0.6769	NPC477175
Remote Similarity	0.6769	NPC477176
Remote Similarity	0.6769	NPC470730
Remote Similarity	0.6769	NPC470729
Remote Similarity	0.6768	NPC162002
Remote Similarity	0.6767	NPC478081
Remote Similarity	0.6766	NPC270515
Remote Similarity	0.6765	NPC85879
Remote Similarity	0.6765	NPC53255
Remote Similarity	0.6765	NPC303374
Remote Similarity	0.6763	NPC326422
Remote Similarity	0.6763	NPC478010
Remote Similarity	0.6761	NPC132539
Remote Similarity	0.6761	NPC285558
Remote Similarity	0.676	NPC167860
Remote Similarity	0.676	NPC123976
Remote Similarity	0.6759	NPC67658
Remote Similarity	0.6757	NPC475258
Remote Similarity	0.6756	NPC63279
Remote Similarity	0.6754	NPC475666
Remote Similarity	0.675	NPC92111
Remote Similarity	0.6747	NPC82548
Remote Similarity	0.6746	NPC207866
Remote Similarity	0.6746	NPC39500
Remote Similarity	0.6745	NPC74360

Drug Structure

NPD7393 OpenBabel08211712022D 41 48 0 0 1 0 0 0 0 0999 V2000 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -5.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -5.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 -3.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.7872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9483 -5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 -4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 -5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -2.2872 0.0000 C 0 0 2 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 -4.8144 -5.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -3.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -3.8698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -1.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -5.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -5.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -3.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 -6.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -2.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 2 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 17 2 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 16 1 0 0 0 0 10 24 2 0 0 0 0 11 22 1 0 0 0 0 11 25 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 30 1 1 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 27 1 0 0 0 0 22 35 2 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 38 1 0 0 0 0 25 30 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 36 2 0 0 0 0 29 34 1 0 0 0 0 29 37 2 0 0 0 0 30 12 1 6 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003605
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	502.16
ALogP	-2.3151
MLogP	3.88
XLogP	3.911
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	111.2
RO5 Violation	0